4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride

C8H5BrClNO3S — CID 118845008

IUPAC4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)cc(CO)c1Br
InChIInChI=1S/C8H5BrClNO3S/c9-8-5(3-11)1-7(15(10,13)14)2-6(8)4-12/h1-2,12H,4H2
InChIKeyJAYWWEJOZLNPFS-UHFFFAOYSA-N
MW310.56 g/mol
LogP1.74
Rot. Bonds2

About 4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride

4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride (PubChem CID 118845008) has the molecular formula C8H5BrClNO3S and a molecular weight of 310.56 g/mol. Its IUPAC name is 4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride
PubChem CID118845008
Molecular FormulaC8H5BrClNO3S
Molecular Weight310.56 g/mol
Exact Mass308.89
IUPAC Name4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)cc(CO)c1Br
InChIInChI=1S/C8H5BrClNO3S/c9-8-5(3-11)1-7(15(10,13)14)2-6(8)4-12/h1-2,12H,4H2
InChIKeyJAYWWEJOZLNPFS-UHFFFAOYSA-N
XLogP1.74
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.56
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
CID 131497393
3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride
CID 131390110
3-bromo-5-cyano-4-methylbenzenesulfonyl chloride
CID 130965739
3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130778089
3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131616679
4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride
CID 131477144
2-bromo-3-cyano-5-methylbenzenesulfonyl chloride
CID 130951262
4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride
CID 131602734
4-cyano-3-ethyl-5-iodobenzenesulfonyl chloride
CID 118850460
2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid
CID 119005976
5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride?
The IUPAC name of 4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride (CID 118845008) is 4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)cc(CO)c1Br.
What is the InChIKey of 4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride?
The InChIKey is JAYWWEJOZLNPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO3S/c9-8-5(3-11)1-7(15(10,13)14)2-6(8)4-12/h1-2,12H,4H2.
What are the key properties of 4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride?
4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride has a molecular weight of 310.56 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride is sourced from PubChem (CID 118845008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).