3-bromo-5-methylsulfinylbenzoic acid

C8H7BrO3S — CID 143859843

IUPAC3-bromo-5-methylsulfinylbenzoic acid
SMILESCS(=O)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C8H7BrO3S/c1-13(12)7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)
InChIKeyFKMOPDBOLMRCTK-UHFFFAOYSA-N
MW263.11 g/mol
LogP1.88
Rot. Bonds2

About 3-bromo-5-methylsulfinylbenzoic acid

3-bromo-5-methylsulfinylbenzoic acid (PubChem CID 143859843) has the molecular formula C8H7BrO3S and a molecular weight of 263.11 g/mol. Its IUPAC name is 3-bromo-5-methylsulfinylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-methylsulfinylbenzoic acid
PubChem CID143859843
Molecular FormulaC8H7BrO3S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Name3-bromo-5-methylsulfinylbenzoic acid
SMILESCS(=O)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C8H7BrO3S/c1-13(12)7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)
InChIKeyFKMOPDBOLMRCTK-UHFFFAOYSA-N
XLogP1.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid
CID 142587795
3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride
CID 159317621
5-sulfinobenzene-1,3-dicarboxylic acid
CID 18521193
3-bromo-5-(3-bromopropanoyl)benzoic acid
CID 134625471
3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid
CID 102823384
3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 102823596
3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
CID 159591173
3-bromo-5-(2-oxopropyl)benzoic acid
CID 130980165
2-(3,5-dibromophenyl)-2-oxoacetic acid
CID 175783678
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid
CID 102823254
3-bromobenzoic acid;ethane
CID 143530590

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylsulfinylbenzoic acid?
The IUPAC name of 3-bromo-5-methylsulfinylbenzoic acid (CID 143859843) is 3-bromo-5-methylsulfinylbenzoic acid.
What is the SMILES notation for 3-bromo-5-methylsulfinylbenzoic acid?
The canonical SMILES for 3-bromo-5-methylsulfinylbenzoic acid is CS(=O)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-methylsulfinylbenzoic acid?
The InChIKey is FKMOPDBOLMRCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3S/c1-13(12)7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11).
What are the key properties of 3-bromo-5-methylsulfinylbenzoic acid?
3-bromo-5-methylsulfinylbenzoic acid has a molecular weight of 263.11 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylsulfinylbenzoic acid is sourced from PubChem (CID 143859843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).