3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid

C10H8BrF2NO4S — CID 105115653

IUPAC3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
SMILESC=C(Br)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C10H8BrF2NO4S/c1-5(11)4-14-19(17,18)8-3-6(10(15)16)2-7(12)9(8)13/h2-3,14H,1,4H2,(H,15,16)
InChIKeyNDBPBQRGKMWCMK-UHFFFAOYSA-N
MW356.14 g/mol
LogP1.85
Rot. Bonds5

About 3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid

3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid (PubChem CID 105115653) has the molecular formula C10H8BrF2NO4S and a molecular weight of 356.14 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
PubChem CID105115653
Molecular FormulaC10H8BrF2NO4S
Molecular Weight356.14 g/mol
Exact Mass354.93
IUPAC Name3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
SMILESC=C(Br)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C10H8BrF2NO4S/c1-5(11)4-14-19(17,18)8-3-6(10(15)16)2-7(12)9(8)13/h2-3,14H,1,4H2,(H,15,16)
InChIKeyNDBPBQRGKMWCMK-UHFFFAOYSA-N
XLogP1.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
CID 106840426
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105112995
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 106168352
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
3-(cyanosulfamoyl)-4,5-difluorobenzoic acid
CID 105114915
4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615373
5-amino-4-bromo-N-(2-bromoprop-2-enyl)-2-fluorobenzenesulfonamide
CID 116530612
3-amino-N-(2-bromoprop-2-enyl)-2,4-difluorobenzenesulfonamide
CID 107343821

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid?
The IUPAC name of 3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid (CID 105115653) is 3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid.
What is the SMILES notation for 3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid?
The canonical SMILES for 3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid is C=C(Br)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid?
The InChIKey is NDBPBQRGKMWCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO4S/c1-5(11)4-14-19(17,18)8-3-6(10(15)16)2-7(12)9(8)13/h2-3,14H,1,4H2,(H,15,16).
What are the key properties of 3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid?
3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid has a molecular weight of 356.14 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid is sourced from PubChem (CID 105115653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).