3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid

C13H18FNO5S — CID 66092701

IUPAC3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(C)CCO
InChIInChI=1S/C13H18FNO5S/c1-8(3-4-16)7-15-21(19,20)12-6-10(13(17)18)5-11(14)9(12)2/h5-6,8,15-16H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyBOVUEIQXCRJIHN-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.13
Rot. Bonds7

About 3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid

3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 66092701) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID66092701
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(C)CCO
InChIInChI=1S/C13H18FNO5S/c1-8(3-4-16)7-15-21(19,20)12-6-10(13(17)18)5-11(14)9(12)2/h5-6,8,15-16H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyBOVUEIQXCRJIHN-UHFFFAOYSA-N
XLogP1.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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

3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168371
3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 61043671
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168720
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid
CID 66091999
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
CID 66091996
3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654823
3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid (CID 66092701) is 3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(C)CCO.
What is the InChIKey of 3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is BOVUEIQXCRJIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-8(3-4-16)7-15-21(19,20)12-6-10(13(17)18)5-11(14)9(12)2/h5-6,8,15-16H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid?
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 66092701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).