5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid

C10H6BrCl2FO4S — CID 79173266

IUPAC5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)CC(Cl)=CCl)c1F
InChIInChI=1S/C10H6BrCl2FO4S/c11-5-1-7(10(15)16)9(14)8(2-5)19(17,18)4-6(13)3-12/h1-3H,4H2,(H,15,16)
InChIKeyQJBNKXZVYYYKGW-UHFFFAOYSA-N
MW392.03 g/mol
LogP3.38
Rot. Bonds4

About 5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid

5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid (PubChem CID 79173266) has the molecular formula C10H6BrCl2FO4S and a molecular weight of 392.03 g/mol. Its IUPAC name is 5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid
PubChem CID79173266
Molecular FormulaC10H6BrCl2FO4S
Molecular Weight392.03 g/mol
Exact Mass389.85
IUPAC Name5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)CC(Cl)=CCl)c1F
InChIInChI=1S/C10H6BrCl2FO4S/c11-5-1-7(10(15)16)9(14)8(2-5)19(17,18)4-6(13)3-12/h1-3H,4H2,(H,15,16)
InChIKeyQJBNKXZVYYYKGW-UHFFFAOYSA-N
XLogP3.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.03
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 60915571
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5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid
CID 65458774
5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid
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5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323078
5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid
CID 144713812
5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019066
5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858121
5-bromo-2-fluoro-3-(1,2-oxazol-4-ylsulfamoyl)benzoic acid
CID 62904170
5-bromo-2-fluoro-3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215547
5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 107215986

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid?
The IUPAC name of 5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid (CID 79173266) is 5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid is O=C(O)c1cc(Br)cc(S(=O)(=O)CC(Cl)=CCl)c1F.
What is the InChIKey of 5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid?
The InChIKey is QJBNKXZVYYYKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrCl2FO4S/c11-5-1-7(10(15)16)9(14)8(2-5)19(17,18)4-6(13)3-12/h1-3H,4H2,(H,15,16).
What are the key properties of 5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid?
5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid has a molecular weight of 392.03 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid is sourced from PubChem (CID 79173266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).