1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid

C15H13NO6S2 — CID 90935850

IUPAC1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid
SMILESCOc1cccc2c(S(=O)(=O)O)cn(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C15H13NO6S2/c1-22-13-9-5-8-12-14(24(19,20)21)10-16(15(12)13)23(17,18)11-6-3-2-4-7-11/h2-10H,1H3,(H,19,20,21)
InChIKeyZRXZATHRYOTCQX-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.13
Rot. Bonds4

About 1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid

1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid (PubChem CID 90935850) has the molecular formula C15H13NO6S2 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid
PubChem CID90935850
Molecular FormulaC15H13NO6S2
Molecular Weight367.40 g/mol
Exact Mass367.02
IUPAC Name1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid
SMILESCOc1cccc2c(S(=O)(=O)O)cn(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C15H13NO6S2/c1-22-13-9-5-8-12-14(24(19,20)21)10-16(15(12)13)23(17,18)11-6-3-2-4-7-11/h2-10H,1H3,(H,19,20,21)
InChIKeyZRXZATHRYOTCQX-UHFFFAOYSA-N
XLogP2.13
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid
CID 87727667
1-(benzenesulfonyl)-3,7-dimethylindole
CID 123930016
1-(benzenesulfonyl)-4-methoxyindole;pyrrolidine
CID 142181785
1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid
CID 59596750
1-(benzenesulfonyl)-2-(2-ethoxy-3-methoxyphenyl)imidazole
CID 110535227
[1-(benzenesulfonyl)-4-methylsulfonylindol-7-yl] carbamate
CID 175558135
[1-(benzenesulfonyl)indol-3-yl]-(4-hydroxy-3-methoxyphenyl)methanone
CID 19085532
2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid
CID 87858666
1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde
CID 86618256
4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid
CID 68712147
tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]sulfonylcarbamate
CID 163284603
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
CID 90239025

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid?
The IUPAC name of 1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid (CID 90935850) is 1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid?
The canonical SMILES for 1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid is COc1cccc2c(S(=O)(=O)O)cn(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of 1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid?
The InChIKey is ZRXZATHRYOTCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S2/c1-22-13-9-5-8-12-14(24(19,20)21)10-16(15(12)13)23(17,18)11-6-3-2-4-7-11/h2-10H,1H3,(H,19,20,21).
What are the key properties of 1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid?
1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid has a molecular weight of 367.40 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-7-methoxyindole-3-sulfonic acid is sourced from PubChem (CID 90935850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).