3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid

C11H12BrF2NO5S — CID 107479033

IUPAC3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(CCO)CC(F)F)c(Br)c1
InChIInChI=1S/C11H12BrF2NO5S/c12-8-5-7(11(17)18)1-2-9(8)21(19,20)15(3-4-16)6-10(13)14/h1-2,5,10,16H,3-4,6H2,(H,17,18)
InChIKeyCQGQFMFZVWDRHU-UHFFFAOYSA-N
MW388.19 g/mol
LogP1.40
Rot. Bonds7

About 3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid

3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid (PubChem CID 107479033) has the molecular formula C11H12BrF2NO5S and a molecular weight of 388.19 g/mol. Its IUPAC name is 3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid
PubChem CID107479033
Molecular FormulaC11H12BrF2NO5S
Molecular Weight388.19 g/mol
Exact Mass386.96
IUPAC Name3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(CCO)CC(F)F)c(Br)c1
InChIInChI=1S/C11H12BrF2NO5S/c12-8-5-7(11(17)18)1-2-9(8)21(19,20)15(3-4-16)6-10(13)14/h1-2,5,10,16H,3-4,6H2,(H,17,18)
InChIKeyCQGQFMFZVWDRHU-UHFFFAOYSA-N
XLogP1.40
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.19
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 107478030
3-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzamide
CID 107478040
5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]furan-2-carboxylic acid
CID 107479013
4-amino-3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 107477991
4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid
CID 136544396
N-(2,2-difluoroethyl)-2-hydroxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 107481599
3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 60951989
4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 107478999
2-bromo-N,N-bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 61217446
N-(2,2-difluoroethyl)-2-fluoro-N-(2-hydroxyethyl)-4-nitrobenzenesulfonamide
CID 107483565
5-bromo-N-(2,2-difluoroethyl)-2-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 107483631
3-amino-2,4-dichloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 107477979

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid (CID 107479033) is 3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(CCO)CC(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid?
The InChIKey is CQGQFMFZVWDRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO5S/c12-8-5-7(11(17)18)1-2-9(8)21(19,20)15(3-4-16)6-10(13)14/h1-2,5,10,16H,3-4,6H2,(H,17,18).
What are the key properties of 3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid?
3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid has a molecular weight of 388.19 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 107479033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).