3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid

C11H14FNO5S — CID 54876179

IUPAC3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)N(C)CCO
InChIInChI=1S/C11H14FNO5S/c1-7-9(12)5-8(11(15)16)6-10(7)19(17,18)13(2)3-4-14/h5-6,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyFQIZXBFCDBTBEF-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.45
Rot. Bonds5

About 3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid

3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 54876179) has the molecular formula C11H14FNO5S and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID54876179
Molecular FormulaC11H14FNO5S
Molecular Weight291.30 g/mol
Exact Mass291.06
IUPAC Name3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)N(C)CCO
InChIInChI=1S/C11H14FNO5S/c1-7-9(12)5-8(11(15)16)6-10(7)19(17,18)13(2)3-4-14/h5-6,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyFQIZXBFCDBTBEF-UHFFFAOYSA-N
XLogP0.45
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
CID 43510508
3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 43578715
3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid
CID 60951003
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006
3-[cyclopentyl(methyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 43510499
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
4-[2-hydroxyethyl(methyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63328778
3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid
CID 81479863
3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105111550
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447
3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 105112021

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid (CID 54876179) is 3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)N(C)CCO.
What is the InChIKey of 3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is FQIZXBFCDBTBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO5S/c1-7-9(12)5-8(11(15)16)6-10(7)19(17,18)13(2)3-4-14/h5-6,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid?
3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 291.30 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 54876179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).