4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid

C12H14FNO6S — CID 106099823

IUPAC4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)NCC2(O)CCOC2)c1
InChIInChI=1S/C12H14FNO6S/c13-9-2-1-8(11(15)16)5-10(9)21(18,19)14-6-12(17)3-4-20-7-12/h1-2,5,14,17H,3-4,6-7H2,(H,15,16)
InChIKeySHWRBYIXDZSZJO-UHFFFAOYSA-N
MW319.31 g/mol
LogP-0.05
Rot. Bonds5

About 4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid

4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid (PubChem CID 106099823) has the molecular formula C12H14FNO6S and a molecular weight of 319.31 g/mol. Its IUPAC name is 4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid
PubChem CID106099823
Molecular FormulaC12H14FNO6S
Molecular Weight319.31 g/mol
Exact Mass319.05
IUPAC Name4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)NCC2(O)CCOC2)c1
InChIInChI=1S/C12H14FNO6S/c13-9-2-1-8(11(15)16)5-10(9)21(18,19)14-6-12(17)3-4-20-7-12/h1-2,5,14,17H,3-4,6-7H2,(H,15,16)
InChIKeySHWRBYIXDZSZJO-UHFFFAOYSA-N
XLogP-0.05
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 65105759
2-chloro-4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848197
2,6-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848108
5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848172
N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848060
4-amino-2,6-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106099213
3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103848081
3,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848049
4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 106100372
4-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106099827
4-fluoro-3-(3-morpholin-4-ylpropylsulfamoyl)benzoic acid
CID 4135399
4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106099294

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid (CID 106099823) is 4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)NCC2(O)CCOC2)c1.
What is the InChIKey of 4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid?
The InChIKey is SHWRBYIXDZSZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO6S/c13-9-2-1-8(11(15)16)5-10(9)21(18,19)14-6-12(17)3-4-20-7-12/h1-2,5,14,17H,3-4,6-7H2,(H,15,16).
What are the key properties of 4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid?
4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid has a molecular weight of 319.31 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 106099823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).