3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid

C10H12FNO4S — CID 150490702

IUPAC3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid
SMILESCC(C)c1cc(F)c(S(N)(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C10H12FNO4S/c1-5(2)6-3-7(10(13)14)9(8(11)4-6)17(12,15)16/h3-5H,1-2H3,(H,13,14)(H2,12,15,16)
InChIKeyHVSUZRLJUKARCR-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.29
Rot. Bonds3

About 3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid

3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid (PubChem CID 150490702) has the molecular formula C10H12FNO4S and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid
PubChem CID150490702
Molecular FormulaC10H12FNO4S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid
SMILESCC(C)c1cc(F)c(S(N)(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C10H12FNO4S/c1-5(2)6-3-7(10(13)14)9(8(11)4-6)17(12,15)16/h3-5H,1-2H3,(H,13,14)(H2,12,15,16)
InChIKeyHVSUZRLJUKARCR-UHFFFAOYSA-N
XLogP1.29
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydroxy-5-propan-2-ylbenzoic acid
CID 59643026
3-amino-5-propan-2-ylphthalic acid
CID 100942385
2-amino-1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone
CID 117303848
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid
CID 146035402
2,3-difluoro-5-(1-hydroxypropan-2-yl)benzoic acid
CID 117307716
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
4-(1-aminoethyl)-2,5-difluorobenzoic acid
CID 117289743
2,4,6-trifluorobenzenesulfonamide
CID 2778291
3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117445810
5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid
CID 18188070
4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
CID 22101420

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid?
The IUPAC name of 3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid (CID 150490702) is 3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid.
What is the SMILES notation for 3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid?
The canonical SMILES for 3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid is CC(C)c1cc(F)c(S(N)(=O)=O)c(C(=O)O)c1.
What is the InChIKey of 3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid?
The InChIKey is HVSUZRLJUKARCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4S/c1-5(2)6-3-7(10(13)14)9(8(11)4-6)17(12,15)16/h3-5H,1-2H3,(H,13,14)(H2,12,15,16).
What are the key properties of 3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid?
3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid has a molecular weight of 261.27 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid is sourced from PubChem (CID 150490702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).