3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid

C14H10BrFO4S — CID 102766383

IUPAC3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cccc(F)c2)c(Br)c1
InChIInChI=1S/C14H10BrFO4S/c15-13-6-9(14(17)18)4-5-10(13)8-21(19,20)12-3-1-2-11(16)7-12/h1-7H,8H2,(H,17,18)
InChIKeyBEYIXWSSFVQJGN-UHFFFAOYSA-N
MW373.20 g/mol
LogP3.26
Rot. Bonds4

About 3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid

3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid (PubChem CID 102766383) has the molecular formula C14H10BrFO4S and a molecular weight of 373.20 g/mol. Its IUPAC name is 3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid
PubChem CID102766383
Molecular FormulaC14H10BrFO4S
Molecular Weight373.20 g/mol
Exact Mass371.95
IUPAC Name3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cccc(F)c2)c(Br)c1
InChIInChI=1S/C14H10BrFO4S/c15-13-6-9(14(17)18)4-5-10(13)8-21(19,20)12-3-1-2-11(16)7-12/h1-7H,8H2,(H,17,18)
InChIKeyBEYIXWSSFVQJGN-UHFFFAOYSA-N
XLogP3.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(3-bromophenyl)sulfonylmethyl]benzoic acid
CID 102766373
3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid
CID 102766341
3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
CID 102766346
4-bromo-2-chloro-1-[(3-fluorophenyl)sulfonylmethyl]benzene
CID 115684180
3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
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1-[3-[(3-fluorophenyl)sulfonylmethyl]-4-hydroxyphenyl]ethanone
CID 106584672
4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
CID 60972281
3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 103232826
3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid
CID 107746637
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid (CID 102766383) is 3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)(=O)c2cccc(F)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid?
The InChIKey is BEYIXWSSFVQJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO4S/c15-13-6-9(14(17)18)4-5-10(13)8-21(19,20)12-3-1-2-11(16)7-12/h1-7H,8H2,(H,17,18).
What are the key properties of 3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid?
3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid has a molecular weight of 373.20 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid is sourced from PubChem (CID 102766383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).