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

C13H18FNO5S — CID 43578715

IUPAC3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)N(CCO)C(C)C
InChIInChI=1S/C13H18FNO5S/c1-8(2)15(4-5-16)21(19,20)12-7-10(13(17)18)6-11(14)9(12)3/h6-8,16H,4-5H2,1-3H3,(H,17,18)
InChIKeyUCYSHBBPLJKGSU-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.22
Rot. Bonds6

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

3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 43578715) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
PubChem CID43578715
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)N(CCO)C(C)C
InChIInChI=1S/C13H18FNO5S/c1-8(2)15(4-5-16)21(19,20)12-7-10(13(17)18)6-11(14)9(12)3/h6-8,16H,4-5H2,1-3H3,(H,17,18)
InChIKeyUCYSHBBPLJKGSU-UHFFFAOYSA-N
XLogP1.22
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 54876179
3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid
CID 60951003
3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
CID 43510508
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43578675
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid
CID 43510451
3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 107325659
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid (CID 43578715) is 3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)N(CCO)C(C)C.
What is the InChIKey of 3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is UCYSHBBPLJKGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-8(2)15(4-5-16)21(19,20)12-7-10(13(17)18)6-11(14)9(12)3/h6-8,16H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid?
3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.22, 6 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(propan-2-yl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 43578715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).