4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid

C10H11F2NO6S2 — CID 63245135

IUPAC4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C10H11F2NO6S2/c1-20(16,17)2-3-21(18,19)13-9-5-8(12)7(11)4-6(9)10(14)15/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyVYQHAGIZSKAHOH-UHFFFAOYSA-N
MW343.33 g/mol
LogP0.45
Rot. Bonds6

About 4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid

4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid (PubChem CID 63245135) has the molecular formula C10H11F2NO6S2 and a molecular weight of 343.33 g/mol. Its IUPAC name is 4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
PubChem CID63245135
Molecular FormulaC10H11F2NO6S2
Molecular Weight343.33 g/mol
Exact Mass343.00
IUPAC Name4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C10H11F2NO6S2/c1-20(16,17)2-3-21(18,19)13-9-5-8(12)7(11)4-6(9)10(14)15/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyVYQHAGIZSKAHOH-UHFFFAOYSA-N
XLogP0.45
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245263
2-(ethylsulfamoylamino)-4,5-difluorobenzoic acid
CID 114805982
N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide
CID 64787480
3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63244820
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479
5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid
CID 107651242
5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 82016244
N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide
CID 63245465
3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245036
4,5-difluoro-2-hydrazinylbenzoic acid
CID 83235980
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid (CID 63245135) is 4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid is CS(=O)(=O)CCS(=O)(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid?
The InChIKey is VYQHAGIZSKAHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO6S2/c1-20(16,17)2-3-21(18,19)13-9-5-8(12)7(11)4-6(9)10(14)15/h4-5,13H,2-3H2,1H3,(H,14,15).
What are the key properties of 4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid?
4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid has a molecular weight of 343.33 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid is sourced from PubChem (CID 63245135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).