3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid

C15H13NO5S2 — CID 70494415

IUPAC3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid
SMILESCOc1ccc2c(S(=O)(=O)c3ccccc3)c(S(=O)O)[nH]c2c1
InChIInChI=1S/C15H13NO5S2/c1-21-10-7-8-12-13(9-10)16-15(22(17)18)14(12)23(19,20)11-5-3-2-4-6-11/h2-9,16H,1H3,(H,17,18)
InChIKeyWBCMSFXGMQUIAQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.59
Rot. Bonds4

About 3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid

3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid (PubChem CID 70494415) has the molecular formula C15H13NO5S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid
PubChem CID70494415
Molecular FormulaC15H13NO5S2
Molecular Weight351.41 g/mol
Exact Mass351.02
IUPAC Name3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid
SMILESCOc1ccc2c(S(=O)(=O)c3ccccc3)c(S(=O)O)[nH]c2c1
InChIInChI=1S/C15H13NO5S2/c1-21-10-7-8-12-13(9-10)16-15(22(17)18)14(12)23(19,20)11-5-3-2-4-6-11/h2-9,16H,1H3,(H,17,18)
InChIKeyWBCMSFXGMQUIAQ-UHFFFAOYSA-N
XLogP2.59
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate
CID 70493068
9-(benzenesulfonyl)-6-chloro-2-methoxyacridine
CID 11417730
3-methoxy-5H-phenanthridin-6-one
CID 12706603
3-(benzenesulfonyl)-1-deuterio-2-methoxyindole
CID 88623042
4-hydroxy-3,7-dimethoxy-1H-quinolin-2-one
CID 139718554
6-methoxy-1H-indole-2,3-dicarbaldehyde
CID 89262984
4-methoxy-N'-[3-(4-methoxyphenyl)sulfonyl-1H-indol-2-yl]benzenesulfonohydrazide
CID 155676859
2-acetyl-7-methoxy-1H-quinolin-4-one
CID 59108287
[2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
CID 142475653
(7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl) hydrogen carbonate
CID 134816586
7-methoxy-1H-quinazoline-2,4-dione
CID 19604241
2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551606

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid?
The IUPAC name of 3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid (CID 70494415) is 3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid.
What is the SMILES notation for 3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid?
The canonical SMILES for 3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid is COc1ccc2c(S(=O)(=O)c3ccccc3)c(S(=O)O)[nH]c2c1.
What is the InChIKey of 3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid?
The InChIKey is WBCMSFXGMQUIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S2/c1-21-10-7-8-12-13(9-10)16-15(22(17)18)14(12)23(19,20)11-5-3-2-4-6-11/h2-9,16H,1H3,(H,17,18).
What are the key properties of 3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid?
3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid has a molecular weight of 351.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid is sourced from PubChem (CID 70494415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).