5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid

C12H15F2NO5S — CID 106168573

IUPAC5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NCC(F)(F)CO)cc1C(=O)O
InChIInChI=1S/C12H15F2NO5S/c1-7-3-8(2)10(4-9(7)11(17)18)21(19,20)15-5-12(13,14)6-16/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyVQBURRWYIHGHTO-UHFFFAOYSA-N
MW323.32 g/mol
LogP0.91
Rot. Bonds6

About 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid

5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid (PubChem CID 106168573) has the molecular formula C12H15F2NO5S and a molecular weight of 323.32 g/mol. Its IUPAC name is 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid
PubChem CID106168573
Molecular FormulaC12H15F2NO5S
Molecular Weight323.32 g/mol
Exact Mass323.06
IUPAC Name5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NCC(F)(F)CO)cc1C(=O)O
InChIInChI=1S/C12H15F2NO5S/c1-7-3-8(2)10(4-9(7)11(17)18)21(19,20)15-5-12(13,14)6-16/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyVQBURRWYIHGHTO-UHFFFAOYSA-N
XLogP0.91
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid (CID 106168573) is 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(S(=O)(=O)NCC(F)(F)CO)cc1C(=O)O.
What is the InChIKey of 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid?
The InChIKey is VQBURRWYIHGHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO5S/c1-7-3-8(2)10(4-9(7)11(17)18)21(19,20)15-5-12(13,14)6-16/h3-4,15-16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid?
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid has a molecular weight of 323.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 106168573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).