4-[bis(ethylsulfonyl)amino]benzoic acid

C11H15NO6S2 — CID 138334549

IUPAC4-[bis(ethylsulfonyl)amino]benzoic acid
SMILESCCS(=O)(=O)N(c1ccc(C(=O)O)cc1)S(=O)(=O)CC
InChIInChI=1S/C11H15NO6S2/c1-3-19(15,16)12(20(17,18)4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
InChIKeyOHUAHIIGAXFCSQ-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.89
Rot. Bonds6

About 4-[bis(ethylsulfonyl)amino]benzoic acid

4-[bis(ethylsulfonyl)amino]benzoic acid (PubChem CID 138334549) has the molecular formula C11H15NO6S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[bis(ethylsulfonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[bis(ethylsulfonyl)amino]benzoic acid
PubChem CID138334549
Molecular FormulaC11H15NO6S2
Molecular Weight321.38 g/mol
Exact Mass321.03
IUPAC Name4-[bis(ethylsulfonyl)amino]benzoic acid
SMILESCCS(=O)(=O)N(c1ccc(C(=O)O)cc1)S(=O)(=O)CC
InChIInChI=1S/C11H15NO6S2/c1-3-19(15,16)12(20(17,18)4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
InChIKeyOHUAHIIGAXFCSQ-UHFFFAOYSA-N
XLogP0.89
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(ethylsulfonyl)amino]benzoic acid?
The IUPAC name of 4-[bis(ethylsulfonyl)amino]benzoic acid (CID 138334549) is 4-[bis(ethylsulfonyl)amino]benzoic acid.
What is the SMILES notation for 4-[bis(ethylsulfonyl)amino]benzoic acid?
The canonical SMILES for 4-[bis(ethylsulfonyl)amino]benzoic acid is CCS(=O)(=O)N(c1ccc(C(=O)O)cc1)S(=O)(=O)CC.
What is the InChIKey of 4-[bis(ethylsulfonyl)amino]benzoic acid?
The InChIKey is OHUAHIIGAXFCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S2/c1-3-19(15,16)12(20(17,18)4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 4-[bis(ethylsulfonyl)amino]benzoic acid?
4-[bis(ethylsulfonyl)amino]benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(ethylsulfonyl)amino]benzoic acid is sourced from PubChem (CID 138334549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).