2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid

C12H16FNO5S — CID 81435613

IUPAC2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)N(C)CC(C)O)cc(C(=O)O)c1F
InChIInChI=1S/C12H16FNO5S/c1-7-4-9(5-10(11(7)13)12(16)17)20(18,19)14(3)6-8(2)15/h4-5,8,15H,6H2,1-3H3,(H,16,17)
InChIKeyXSVRXVCGOFEAFT-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.83
Rot. Bonds5

About 2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid

2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid (PubChem CID 81435613) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid
PubChem CID81435613
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)N(C)CC(C)O)cc(C(=O)O)c1F
InChIInChI=1S/C12H16FNO5S/c1-7-4-9(5-10(11(7)13)12(16)17)20(18,19)14(3)6-8(2)15/h4-5,8,15H,6H2,1-3H3,(H,16,17)
InChIKeyXSVRXVCGOFEAFT-UHFFFAOYSA-N
XLogP0.83
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
2-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435612
5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 82924057
5-[cyclopropyl(methyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81434882
5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid
CID 81434807
5-[2-hydroxypropyl(methyl)sulfamoyl]-2-methylbenzamide
CID 62333140
2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid
CID 81435096
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
CID 81426362
5-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 106168272
4-fluoro-N,3-dimethyl-5-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 81435959

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid?
The IUPAC name of 2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid (CID 81435613) is 2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid is Cc1cc(S(=O)(=O)N(C)CC(C)O)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid?
The InChIKey is XSVRXVCGOFEAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-7-4-9(5-10(11(7)13)12(16)17)20(18,19)14(3)6-8(2)15/h4-5,8,15H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid?
2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid has a molecular weight of 305.33 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid is sourced from PubChem (CID 81435613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).