5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid

C11H13F2NO6S — CID 106168679

IUPAC5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C11H13F2NO6S/c1-6-2-8(16)7(10(17)18)3-9(6)21(19,20)14-4-11(12,13)5-15/h2-3,14-16H,4-5H2,1H3,(H,17,18)
InChIKeyRNPHOKJLKXZHRS-UHFFFAOYSA-N
MW325.29 g/mol
LogP0.30
Rot. Bonds6

About 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid

5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid (PubChem CID 106168679) has the molecular formula C11H13F2NO6S and a molecular weight of 325.29 g/mol. Its IUPAC name is 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
PubChem CID106168679
Molecular FormulaC11H13F2NO6S
Molecular Weight325.29 g/mol
Exact Mass325.04
IUPAC Name5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C11H13F2NO6S/c1-6-2-8(16)7(10(17)18)3-9(6)21(19,20)14-4-11(12,13)5-15/h2-3,14-16H,4-5H2,1H3,(H,17,18)
InChIKeyRNPHOKJLKXZHRS-UHFFFAOYSA-N
XLogP0.30
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
The IUPAC name of 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid (CID 106168679) is 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid.
What is the SMILES notation for 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
The canonical SMILES for 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid is Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)NCC(F)(F)CO.
What is the InChIKey of 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
The InChIKey is RNPHOKJLKXZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO6S/c1-6-2-8(16)7(10(17)18)3-9(6)21(19,20)14-4-11(12,13)5-15/h2-3,14-16H,4-5H2,1H3,(H,17,18).
What are the key properties of 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid has a molecular weight of 325.29 g/mol, XLogP of 0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid is sourced from PubChem (CID 106168679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).