3-bromo-4-methyl-5-sulfinobenzoic acid

C8H7BrO4S — CID 165454363

IUPAC3-bromo-4-methyl-5-sulfinobenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)O
InChIInChI=1S/C8H7BrO4S/c1-4-6(9)2-5(8(10)11)3-7(4)14(12)13/h2-3H,1H3,(H,10,11)(H,12,13)
InChIKeyIYKZPCOWFYZRHM-UHFFFAOYSA-N
MW279.11 g/mol
LogP2.04
Rot. Bonds2

About 3-bromo-4-methyl-5-sulfinobenzoic acid

3-bromo-4-methyl-5-sulfinobenzoic acid (PubChem CID 165454363) has the molecular formula C8H7BrO4S and a molecular weight of 279.11 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-sulfinobenzoic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-sulfinobenzoic acid
PubChem CID165454363
Molecular FormulaC8H7BrO4S
Molecular Weight279.11 g/mol
Exact Mass277.92
IUPAC Name3-bromo-4-methyl-5-sulfinobenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)O
InChIInChI=1S/C8H7BrO4S/c1-4-6(9)2-5(8(10)11)3-7(4)14(12)13/h2-3H,1H3,(H,10,11)(H,12,13)
InChIKeyIYKZPCOWFYZRHM-UHFFFAOYSA-N
XLogP2.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-cyano-4-methylbenzoic acid
CID 130822549
4-hydroxy-3-sulfinobenzoic acid
CID 165450127
3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid
CID 18329334
5-sulfinobenzene-1,3-dicarboxylic acid
CID 18521193
3,5-dibromo-4-(methylamino)benzoic acid
CID 170560173
3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 115965059
3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid
CID 82928754
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271
3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid
CID 81479863
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-fluoro-4-sulfinobenzoic acid
CID 154059584
3-bromo-5-methylsulfinylbenzoic acid
CID 143859843

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-sulfinobenzoic acid?
The IUPAC name of 3-bromo-4-methyl-5-sulfinobenzoic acid (CID 165454363) is 3-bromo-4-methyl-5-sulfinobenzoic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-sulfinobenzoic acid?
The canonical SMILES for 3-bromo-4-methyl-5-sulfinobenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)O.
What is the InChIKey of 3-bromo-4-methyl-5-sulfinobenzoic acid?
The InChIKey is IYKZPCOWFYZRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO4S/c1-4-6(9)2-5(8(10)11)3-7(4)14(12)13/h2-3H,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-bromo-4-methyl-5-sulfinobenzoic acid?
3-bromo-4-methyl-5-sulfinobenzoic acid has a molecular weight of 279.11 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-sulfinobenzoic acid is sourced from PubChem (CID 165454363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).