5-bromo-4-chloro-2-methylbenzenesulfinic acid

C7H6BrClO2S — CID 165455998

IUPAC5-bromo-4-chloro-2-methylbenzenesulfinic acid
SMILESCc1cc(Cl)c(Br)cc1S(=O)O
InChIInChI=1S/C7H6BrClO2S/c1-4-2-6(9)5(8)3-7(4)12(10)11/h2-3H,1H3,(H,10,11)
InChIKeyXCWOBIFFWZPUBQ-UHFFFAOYSA-N
MW269.55 g/mol
LogP2.99
Rot. Bonds1

About 5-bromo-4-chloro-2-methylbenzenesulfinic acid

5-bromo-4-chloro-2-methylbenzenesulfinic acid (PubChem CID 165455998) has the molecular formula C7H6BrClO2S and a molecular weight of 269.55 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-methylbenzenesulfinic acid.

Molecular Properties

Compound Name5-bromo-4-chloro-2-methylbenzenesulfinic acid
PubChem CID165455998
Molecular FormulaC7H6BrClO2S
Molecular Weight269.55 g/mol
Exact Mass267.90
IUPAC Name5-bromo-4-chloro-2-methylbenzenesulfinic acid
SMILESCc1cc(Cl)c(Br)cc1S(=O)O
InChIInChI=1S/C7H6BrClO2S/c1-4-2-6(9)5(8)3-7(4)12(10)11/h2-3H,1H3,(H,10,11)
InChIKeyXCWOBIFFWZPUBQ-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-4-chloro-2-methylbenzene-1-sulfonyl chloride
CID 89310806
5-Bromo-4-chloro-2-methylbenzene-1-sulfonamide
CID 125462136
5-Bromo-4-chloro-2-methylbenzene-1-sulfonyl fluoride
CID 165459222
3-Bromo-4-chloro-5-methylbenzenesulfonic acid
CID 6426130
5-Bromo-4-chloro-2-methylbenzene-1-thiol
CID 71144595
2-(Bromomethyl)-4-chlorobenzenesulfinic acid
CID 118042760
5-bromo-4-chloro-N,N,2-trimethylbenzenesulfonamide
CID 146486633
3-Bromo-4-chloro-2-methylbenzenesulfonic acid
CID 154272990
3-Bromo-4-chloro-2-methylbenzenesulfonyl chloride
CID 171001871
3-Bromo-2-chloro-6-methylbenzenesulfonamide
CID 131538709
Sodium 5-bromo-4-chloro-2-methylbenzene-1-sulfinate
CID 165455997
5-bromo-N-(tert-butyl)-4-chloro-2-methylbenzenesulfonamide
CID 166594989

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-methylbenzenesulfinic acid?
The IUPAC name of 5-bromo-4-chloro-2-methylbenzenesulfinic acid (CID 165455998) is 5-bromo-4-chloro-2-methylbenzenesulfinic acid.
What is the SMILES notation for 5-bromo-4-chloro-2-methylbenzenesulfinic acid?
The canonical SMILES for 5-bromo-4-chloro-2-methylbenzenesulfinic acid is Cc1cc(Cl)c(Br)cc1S(=O)O.
What is the InChIKey of 5-bromo-4-chloro-2-methylbenzenesulfinic acid?
The InChIKey is XCWOBIFFWZPUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO2S/c1-4-2-6(9)5(8)3-7(4)12(10)11/h2-3H,1H3,(H,10,11).
What are the key properties of 5-bromo-4-chloro-2-methylbenzenesulfinic acid?
5-bromo-4-chloro-2-methylbenzenesulfinic acid has a molecular weight of 269.55 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-methylbenzenesulfinic acid is sourced from PubChem (CID 165455998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).