4-(bromomethyl)-2-chlorobenzenesulfonic acid

C7H6BrClO3S — CID 174582374

IUPAC4-(bromomethyl)-2-chlorobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CBr)cc1Cl
InChIInChI=1S/C7H6BrClO3S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4H2,(H,10,11,12)
InChIKeyMBXURUNUHBODLM-UHFFFAOYSA-N
MW285.55 g/mol
LogP2.48
Rot. Bonds2

About 4-(bromomethyl)-2-chlorobenzenesulfonic acid

4-(bromomethyl)-2-chlorobenzenesulfonic acid (PubChem CID 174582374) has the molecular formula C7H6BrClO3S and a molecular weight of 285.55 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(bromomethyl)-2-chlorobenzenesulfonic acid
PubChem CID174582374
Molecular FormulaC7H6BrClO3S
Molecular Weight285.55 g/mol
Exact Mass283.89
IUPAC Name4-(bromomethyl)-2-chlorobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CBr)cc1Cl
InChIInChI=1S/C7H6BrClO3S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4H2,(H,10,11,12)
InChIKeyMBXURUNUHBODLM-UHFFFAOYSA-N
XLogP2.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-4-methylbenzene-1-sulfonyl chloride
CID 289081
2-Chloro-4-(chloromethyl)benzene-1-sulfonyl chloride
CID 83272033
2-Chloro-4-methylbenzenesulfonyl fluoride
CID 289082
2-(Bromomethyl)-4-chlorobenzenesulfonyl fluoride
CID 303935
5-(Bromomethyl)-2-chlorobenzenesulfonyl fluoride
CID 303936
Benzenesulfonylfluoride, 2-(bromomethyl)-6-chloro-
CID 308443
4-(Bromomethyl)benzenesulfonic acid
CID 169393
2-Chloro-4-(trifluoromethyl)benzenesulfonate
CID 20621955
2-Chloro-4-(trifluoromethyl)benzenesulfonic acid
CID 20621956
4-(Bromomethyl)-3-chlorobenzenesulfonyl fluoride
CID 88741901
2-Chloro-4-(1,2,2-trifluoroethenyl)benzenesulfonic acid
CID 89052067
4-(Bromo-fluoro-iodomethyl)-3-chlorobenzenesulfonic acid
CID 153705839

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chlorobenzenesulfonic acid?
The IUPAC name of 4-(bromomethyl)-2-chlorobenzenesulfonic acid (CID 174582374) is 4-(bromomethyl)-2-chlorobenzenesulfonic acid.
What is the SMILES notation for 4-(bromomethyl)-2-chlorobenzenesulfonic acid?
The canonical SMILES for 4-(bromomethyl)-2-chlorobenzenesulfonic acid is O=S(=O)(O)c1ccc(CBr)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-2-chlorobenzenesulfonic acid?
The InChIKey is MBXURUNUHBODLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO3S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4H2,(H,10,11,12).
What are the key properties of 4-(bromomethyl)-2-chlorobenzenesulfonic acid?
4-(bromomethyl)-2-chlorobenzenesulfonic acid has a molecular weight of 285.55 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-chlorobenzenesulfonic acid is sourced from PubChem (CID 174582374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).