3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid

C10H13NO5S2 — CID 57206897

IUPAC3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid
SMILESCCS(=O)(=O)C/C=N/c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C10H13NO5S2/c1-2-17(12,13)7-6-11-9-4-3-5-10(8-9)18(14,15)16/h3-6,8H,2,7H2,1H3,(H,14,15,16)/b11-6+
InChIKeyAKAQRSWRJKILFT-IZZDOVSWSA-N
MW291.35 g/mol
LogP1.07
Rot. Bonds5

About 3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid

3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid (PubChem CID 57206897) has the molecular formula C10H13NO5S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid
PubChem CID57206897
Molecular FormulaC10H13NO5S2
Molecular Weight291.35 g/mol
Exact Mass291.02
IUPAC Name3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid
SMILESCCS(=O)(=O)C/C=N/c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C10H13NO5S2/c1-2-17(12,13)7-6-11-9-4-3-5-10(8-9)18(14,15)16/h3-6,8H,2,7H2,1H3,(H,14,15,16)/b11-6+
InChIKeyAKAQRSWRJKILFT-IZZDOVSWSA-N
XLogP1.07
TPSA100.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid?
The IUPAC name of 3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid (CID 57206897) is 3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid.
What is the SMILES notation for 3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid?
The canonical SMILES for 3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid is CCS(=O)(=O)C/C=N/c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid?
The InChIKey is AKAQRSWRJKILFT-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H13NO5S2/c1-2-17(12,13)7-6-11-9-4-3-5-10(8-9)18(14,15)16/h3-6,8H,2,7H2,1H3,(H,14,15,16)/b11-6+.
What are the key properties of 3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid?
3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid has a molecular weight of 291.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylethylideneamino)benzenesulfonic acid is sourced from PubChem (CID 57206897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).