4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid

C10H8BrFO4S — CID 79187164

IUPAC4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid
SMILESC=C(Br)CS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H8BrFO4S/c1-6(11)5-17(15,16)9-3-2-7(10(13)14)4-8(9)12/h2-4H,1,5H2,(H,13,14)
InChIKeyXAWJXCAQCHFEDB-UHFFFAOYSA-N
MW323.14 g/mol
LogP2.21
Rot. Bonds4

About 4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid

4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid (PubChem CID 79187164) has the molecular formula C10H8BrFO4S and a molecular weight of 323.14 g/mol. Its IUPAC name is 4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid
PubChem CID79187164
Molecular FormulaC10H8BrFO4S
Molecular Weight323.14 g/mol
Exact Mass321.93
IUPAC Name4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid
SMILESC=C(Br)CS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H8BrFO4S/c1-6(11)5-17(15,16)9-3-2-7(10(13)14)4-8(9)12/h2-4H,1,5H2,(H,13,14)
InChIKeyXAWJXCAQCHFEDB-UHFFFAOYSA-N
XLogP2.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid
CID 60873963
3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 79187231
3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid
CID 79186797
3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid
CID 106726683
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 79186723
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid
CID 79186791
3-fluoro-4-(phenylsulfamoyl)benzoic acid
CID 79040936
3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
CID 105115653
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid (CID 79187164) is 4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid is C=C(Br)CS(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid?
The InChIKey is XAWJXCAQCHFEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO4S/c1-6(11)5-17(15,16)9-3-2-7(10(13)14)4-8(9)12/h2-4H,1,5H2,(H,13,14).
What are the key properties of 4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid?
4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid has a molecular weight of 323.14 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid is sourced from PubChem (CID 79187164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).