4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid

C15H14FNO6S2 — CID 71850910

IUPAC4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)O)c(NS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C15H14FNO6S2/c1-2-24(20,21)10-7-8-11(15(18)19)13(9-10)17-25(22,23)14-6-4-3-5-12(14)16/h3-9,17H,2H2,1H3,(H,18,19)
InChIKeyLLGRPOQMFASISX-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.12
Rot. Bonds6

About 4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid

4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid (PubChem CID 71850910) has the molecular formula C15H14FNO6S2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid
PubChem CID71850910
Molecular FormulaC15H14FNO6S2
Molecular Weight387.41 g/mol
Exact Mass387.02
IUPAC Name4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)O)c(NS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C15H14FNO6S2/c1-2-24(20,21)10-7-8-11(15(18)19)13(9-10)17-25(22,23)14-6-4-3-5-12(14)16/h3-9,17H,2H2,1H3,(H,18,19)
InChIKeyLLGRPOQMFASISX-UHFFFAOYSA-N
XLogP2.12
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid (CID 71850910) is 4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid is CCS(=O)(=O)c1ccc(C(=O)O)c(NS(=O)(=O)c2ccccc2F)c1.
What is the InChIKey of 4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid?
The InChIKey is LLGRPOQMFASISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO6S2/c1-2-24(20,21)10-7-8-11(15(18)19)13(9-10)17-25(22,23)14-6-4-3-5-12(14)16/h3-9,17H,2H2,1H3,(H,18,19).
What are the key properties of 4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid?
4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid has a molecular weight of 387.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[(2-fluorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 71850910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).