[5-(benzenesulfonyl)-1H-indol-3-yl] formate

C15H11NO4S — CID 174464027

IUPAC[5-(benzenesulfonyl)-1H-indol-3-yl] formate
SMILESO=COc1c[nH]c2ccc(S(=O)(=O)c3ccccc3)cc12
InChIInChI=1S/C15H11NO4S/c17-10-20-15-9-16-14-7-6-12(8-13(14)15)21(18,19)11-4-2-1-3-5-11/h1-10,16H
InChIKeyBLZPNFZVYVAWSW-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.54
Rot. Bonds4

About [5-(benzenesulfonyl)-1H-indol-3-yl] formate

[5-(benzenesulfonyl)-1H-indol-3-yl] formate (PubChem CID 174464027) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-1H-indol-3-yl] formate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-1H-indol-3-yl] formate
PubChem CID174464027
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name[5-(benzenesulfonyl)-1H-indol-3-yl] formate
SMILESO=COc1c[nH]c2ccc(S(=O)(=O)c3ccccc3)cc12
InChIInChI=1S/C15H11NO4S/c17-10-20-15-9-16-14-7-6-12(8-13(14)15)21(18,19)11-4-2-1-3-5-11/h1-10,16H
InChIKeyBLZPNFZVYVAWSW-UHFFFAOYSA-N
XLogP2.54
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-1H-indol-3-yl] formate?
The IUPAC name of [5-(benzenesulfonyl)-1H-indol-3-yl] formate (CID 174464027) is [5-(benzenesulfonyl)-1H-indol-3-yl] formate.
What is the SMILES notation for [5-(benzenesulfonyl)-1H-indol-3-yl] formate?
The canonical SMILES for [5-(benzenesulfonyl)-1H-indol-3-yl] formate is O=COc1c[nH]c2ccc(S(=O)(=O)c3ccccc3)cc12.
What is the InChIKey of [5-(benzenesulfonyl)-1H-indol-3-yl] formate?
The InChIKey is BLZPNFZVYVAWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-10-20-15-9-16-14-7-6-12(8-13(14)15)21(18,19)11-4-2-1-3-5-11/h1-10,16H.
What are the key properties of [5-(benzenesulfonyl)-1H-indol-3-yl] formate?
[5-(benzenesulfonyl)-1H-indol-3-yl] formate has a molecular weight of 301.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-1H-indol-3-yl] formate is sourced from PubChem (CID 174464027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).