4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride

C8H5Cl2NO3S — CID 131532658

IUPAC4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)c(O)cc1CCl
InChIInChI=1S/C8H5Cl2NO3S/c9-3-5-1-7(12)8(15(10,13)14)2-6(5)4-11/h1-2,12H,3H2
InChIKeyYFJRAXPDMDQRFY-UHFFFAOYSA-N
MW266.11 g/mol
LogP1.93
Rot. Bonds2

About 4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride

4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride (PubChem CID 131532658) has the molecular formula C8H5Cl2NO3S and a molecular weight of 266.11 g/mol. Its IUPAC name is 4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride
PubChem CID131532658
Molecular FormulaC8H5Cl2NO3S
Molecular Weight266.11 g/mol
Exact Mass264.94
IUPAC Name4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)c(O)cc1CCl
InChIInChI=1S/C8H5Cl2NO3S/c9-3-5-1-7(12)8(15(10,13)14)2-6(5)4-11/h1-2,12H,3H2
InChIKeyYFJRAXPDMDQRFY-UHFFFAOYSA-N
XLogP1.93
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-cyano-5-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631575
5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride
CID 131416293
4-cyano-2-hydroxy-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118816608
4-bromo-2-cyano-5-hydroxybenzenesulfonyl chloride
CID 118845241
5-cyano-4-(difluoromethyl)-2-ethylbenzenesulfonyl chloride
CID 131468276
ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
CID 131458672
2,4-dicyanobenzenesulfonyl chloride
CID 19612240
3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride
CID 130779296
2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride
CID 131604259
2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride
CID 131523717
2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride
CID 131489136
3-cyano-5-hydroxy-2-nitrobenzenesulfonyl chloride
CID 131319374

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride?
The IUPAC name of 4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride (CID 131532658) is 4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride.
What is the SMILES notation for 4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride?
The canonical SMILES for 4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)c(O)cc1CCl.
What is the InChIKey of 4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride?
The InChIKey is YFJRAXPDMDQRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO3S/c9-3-5-1-7(12)8(15(10,13)14)2-6(5)4-11/h1-2,12H,3H2.
What are the key properties of 4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride?
4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride has a molecular weight of 266.11 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride is sourced from PubChem (CID 131532658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).