2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride

C9H8ClNO3S — CID 131599578

IUPAC2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride
SMILESCc1ccc(CO)c(C#N)c1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO3S/c1-6-2-3-7(5-12)8(4-11)9(6)15(10,13)14/h2-3,12H,5H2,1H3
InChIKeyGYFJLHPILHTREK-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.29
Rot. Bonds2

About 2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride

2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride (PubChem CID 131599578) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride
PubChem CID131599578
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride
SMILESCc1ccc(CO)c(C#N)c1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO3S/c1-6-2-3-7(5-12)8(4-11)9(6)15(10,13)14/h2-3,12H,5H2,1H3
InChIKeyGYFJLHPILHTREK-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-cyano-3-ethyl-6-methylbenzenesulfonyl chloride
CID 131371747
3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride
CID 131570108
2-cyano-3-(difluoromethyl)-6-methylbenzenesulfonyl chloride
CID 131485072
3-cyano-6-methyl-2-sulfanylbenzenesulfonyl chloride
CID 130778134
2-cyano-3-ethyl-6-formylbenzenesulfonyl chloride
CID 131610534
3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride
CID 131523688
2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride
CID 131619507
6-cyano-2-ethyl-3-methylbenzenesulfonyl chloride
CID 131392401
2-(hydroxymethyl)-3,6-dimethylbenzonitrile
CID 171015618
2-methylnaphthalene-1-sulfonyl chloride
CID 18388568
2-chloro-3,6-dimethylbenzenesulfonyl chloride
CID 84799463
methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate
CID 131491506

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride?
The IUPAC name of 2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride (CID 131599578) is 2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride is Cc1ccc(CO)c(C#N)c1S(=O)(=O)Cl.
What is the InChIKey of 2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride?
The InChIKey is GYFJLHPILHTREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c1-6-2-3-7(5-12)8(4-11)9(6)15(10,13)14/h2-3,12H,5H2,1H3.
What are the key properties of 2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride?
2-cyano-3-(hydroxymethyl)-6-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 2-cyano-3-(hydroxymethyl)-6-methylbenzenesulfonyl chloride is sourced from PubChem (CID 131599578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).