2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid

C13H18FNO5S — CID 115358276

IUPAC2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NCC(C)(C)CO)cc(C(=O)O)c1F
InChIInChI=1S/C13H18FNO5S/c1-8-4-9(5-10(11(8)14)12(17)18)21(19,20)15-6-13(2,3)7-16/h4-5,15-16H,6-7H2,1-3H3,(H,17,18)
InChIKeyGZUXLWSHBOOTNB-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.13
Rot. Bonds6

About 2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid

2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid (PubChem CID 115358276) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
PubChem CID115358276
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NCC(C)(C)CO)cc(C(=O)O)c1F
InChIInChI=1S/C13H18FNO5S/c1-8-4-9(5-10(11(8)14)12(17)18)21(19,20)15-6-13(2,3)7-16/h4-5,15-16H,6-7H2,1-3H3,(H,17,18)
InChIKeyGZUXLWSHBOOTNB-UHFFFAOYSA-N
XLogP1.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
CID 107316643
5-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 106168272
5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81426384
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
CID 106139797
5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81426683
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115362987
2-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435612
2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid
CID 107295136

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid?
The IUPAC name of 2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid (CID 115358276) is 2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid is Cc1cc(S(=O)(=O)NCC(C)(C)CO)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid?
The InChIKey is GZUXLWSHBOOTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-8-4-9(5-10(11(8)14)12(17)18)21(19,20)15-6-13(2,3)7-16/h4-5,15-16H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid?
2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid is sourced from PubChem (CID 115358276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).