2-(cyanomethyl)-5-methylbenzenesulfonyl chloride

C9H8ClNO2S — CID 83271543

IUPAC2-(cyanomethyl)-5-methylbenzenesulfonyl chloride
SMILESCc1ccc(CC#N)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H8ClNO2S/c1-7-2-3-8(4-5-11)9(6-7)14(10,12)13/h2-3,6H,4H2,1H3
InChIKeyKMWUSHCONBCITO-UHFFFAOYSA-N
MW229.69 g/mol
LogP1.99
Rot. Bonds2

About 2-(cyanomethyl)-5-methylbenzenesulfonyl chloride

2-(cyanomethyl)-5-methylbenzenesulfonyl chloride (PubChem CID 83271543) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 2-(cyanomethyl)-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(cyanomethyl)-5-methylbenzenesulfonyl chloride
PubChem CID83271543
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name2-(cyanomethyl)-5-methylbenzenesulfonyl chloride
SMILESCc1ccc(CC#N)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H8ClNO2S/c1-7-2-3-8(4-5-11)9(6-7)14(10,12)13/h2-3,6H,4H2,1H3
InChIKeyKMWUSHCONBCITO-UHFFFAOYSA-N
XLogP1.99
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyanomethyl)-5-methylbenzoyl chloride
CID 45081723
2-bromo-5-methylbenzenesulfonyl chloride
CID 15155338
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865
2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile
CID 164885911
2-(cyanomethyl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 58126992
4-methyl-2-sulfanylbenzenesulfonyl chloride
CID 21419207
2-[6-(2,4-dimethylphenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 82520358
2-bromo-3-cyano-5-methylbenzenesulfonyl chloride
CID 130951262
2-[(3,5-dimethylphenyl)methoxy]-5-methylbenzenesulfonyl chloride
CID 61028881
N-(2-chloro-5-methylphenyl)-1-cyanomethanesulfonamide
CID 107625962

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-5-methylbenzenesulfonyl chloride?
The IUPAC name of 2-(cyanomethyl)-5-methylbenzenesulfonyl chloride (CID 83271543) is 2-(cyanomethyl)-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-(cyanomethyl)-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-(cyanomethyl)-5-methylbenzenesulfonyl chloride is Cc1ccc(CC#N)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-(cyanomethyl)-5-methylbenzenesulfonyl chloride?
The InChIKey is KMWUSHCONBCITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c1-7-2-3-8(4-5-11)9(6-7)14(10,12)13/h2-3,6H,4H2,1H3.
What are the key properties of 2-(cyanomethyl)-5-methylbenzenesulfonyl chloride?
2-(cyanomethyl)-5-methylbenzenesulfonyl chloride has a molecular weight of 229.69 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 83271543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).