3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid

C11H14FNO6S — CID 66168902

IUPAC3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(O)CO
InChIInChI=1S/C11H14FNO6S/c1-6-9(12)2-7(11(16)17)3-10(6)20(18,19)13-4-8(15)5-14/h2-3,8,13-15H,4-5H2,1H3,(H,16,17)
InChIKeyOMTSOWMRWLJONQ-UHFFFAOYSA-N
MW307.30 g/mol
LogP-0.54
Rot. Bonds6

About 3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid

3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid (PubChem CID 66168902) has the molecular formula C11H14FNO6S and a molecular weight of 307.30 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
PubChem CID66168902
Molecular FormulaC11H14FNO6S
Molecular Weight307.30 g/mol
Exact Mass307.05
IUPAC Name3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(O)CO
InChIInChI=1S/C11H14FNO6S/c1-6-9(12)2-7(11(16)17)3-10(6)20(18,19)13-4-8(15)5-14/h2-3,8,13-15H,4-5H2,1H3,(H,16,17)
InChIKeyOMTSOWMRWLJONQ-UHFFFAOYSA-N
XLogP-0.54
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168371
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 61043671
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168720
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447
3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092
3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654823
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720980

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid (CID 66168902) is 3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid?
The InChIKey is OMTSOWMRWLJONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO6S/c1-6-9(12)2-7(11(16)17)3-10(6)20(18,19)13-4-8(15)5-14/h2-3,8,13-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid?
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid has a molecular weight of 307.30 g/mol, XLogP of -0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 66168902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).