3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride

C9H8ClNO3S — CID 131570108

IUPAC3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)c(CO)c1C#N
InChIInChI=1S/C9H8ClNO3S/c1-6-2-3-9(15(10,13)14)8(5-12)7(6)4-11/h2-3,12H,5H2,1H3
InChIKeyZCWUAUMRIYWHEL-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.29
Rot. Bonds2

About 3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride

3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride (PubChem CID 131570108) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride
PubChem CID131570108
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)c(CO)c1C#N
InChIInChI=1S/C9H8ClNO3S/c1-6-2-3-9(15(10,13)14)8(5-12)7(6)4-11/h2-3,12H,5H2,1H3
InChIKeyZCWUAUMRIYWHEL-UHFFFAOYSA-N
XLogP1.29
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)-3,6-dimethylbenzonitrile
CID 171015618
2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride
CID 131599578
3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
CID 131168125
3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid
CID 118666668
2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride
CID 131619507
2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride
CID 131531171
4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride
CID 131601699
3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride
CID 131466813
2-cyano-3-ethyl-6-methylbenzenesulfonyl chloride
CID 131371747
4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 118822348
2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
CID 131521523
2-(chloromethyl)-3-iodo-6-methylbenzonitrile
CID 171019861

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride (CID 131570108) is 3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)c(CO)c1C#N.
What is the InChIKey of 3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride?
The InChIKey is ZCWUAUMRIYWHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c1-6-2-3-9(15(10,13)14)8(5-12)7(6)4-11/h2-3,12H,5H2,1H3.
What are the key properties of 3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride?
3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride has a molecular weight of 245.69 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 131570108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).