1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid

C16H15NO5S2 — CID 87727667

IUPAC1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid
SMILESCCc1cccc2c1c(S(=O)(=O)O)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO5S2/c1-2-12-7-6-10-14-16(12)15(24(20,21)22)11-17(14)23(18,19)13-8-4-3-5-9-13/h3-11H,2H2,1H3,(H,20,21,22)
InChIKeyABOBLPOFIWKWFE-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.69
Rot. Bonds4

About 1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid

1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid (PubChem CID 87727667) has the molecular formula C16H15NO5S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid
PubChem CID87727667
Molecular FormulaC16H15NO5S2
Molecular Weight365.43 g/mol
Exact Mass365.04
IUPAC Name1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid
SMILESCCc1cccc2c1c(S(=O)(=O)O)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO5S2/c1-2-12-7-6-10-14-16(12)15(24(20,21)22)11-17(14)23(18,19)13-8-4-3-5-9-13/h3-11H,2H2,1H3,(H,20,21,22)
InChIKeyABOBLPOFIWKWFE-UHFFFAOYSA-N
XLogP2.69
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid (CID 87727667) is 1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid is CCc1cccc2c1c(S(=O)(=O)O)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid?
The InChIKey is ABOBLPOFIWKWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S2/c1-2-12-7-6-10-14-16(12)15(24(20,21)22)11-17(14)23(18,19)13-8-4-3-5-9-13/h3-11H,2H2,1H3,(H,20,21,22).
What are the key properties of 1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid?
1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid has a molecular weight of 365.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid is sourced from PubChem (CID 87727667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).