WAY-357997 - 10mM in DMSO , CAS No.39582-96-2

CAS: 39582-96-2 Cat. No.: W423822 분자식: C₁₁H₁₂O₅S₂ 분자량: 288.34 EC 번호: 968-336-9 PubChem CID: 561408

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

inhibitors of ERK1/2

Specifications

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

1.068

회전 가능한 결합

3

이름과 식별자

정식 스마일

CC1=CC=C(C=C1)S(=O)(=O)OC2CS(=O)(=O)C=C2

IUPAC Name

(1,1-dioxo-2,3-dihydrothiophen-3-yl) 4-methylbenzenesulfonate

InChIKey

SAYGBRLGVYMXRN-UHFFFAOYSA-N

INCHI

1S/C11H12O5S2/c1-9-2-4-11(5-3-9)18(14,15)16-10-6-7-17(12,13)8-10/h2-7,10H,8H2,1H3

이성체 SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CS(=O)(=O)C=C2

PubChem CID

561408

분자량

288.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfones Dihydrothiophenes Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - 2,3-dihydrothiophene - Sulfone - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 288.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 288.013 Da
• Monoisotopic Mass: 288.013 Da
• Topological Polar Surface Area: 94.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 513.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1