3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol

C16H13NO4S — CID 130275153

IUPAC3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol
SMILESO=S(=O)(c1ccccc1)C1(c2c[nH]c3ccccc23)OC1O
InChIInChI=1S/C16H13NO4S/c18-15-16(21-15,22(19,20)11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14/h1-10,15,17-18H
InChIKeyKWESXLIFJFBIOC-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.14
Rot. Bonds3

About 3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol

3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol (PubChem CID 130275153) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol
PubChem CID130275153
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol
SMILESO=S(=O)(c1ccccc1)C1(c2c[nH]c3ccccc23)OC1O
InChIInChI=1S/C16H13NO4S/c18-15-16(21-15,22(19,20)11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14/h1-10,15,17-18H
InChIKeyKWESXLIFJFBIOC-UHFFFAOYSA-N
XLogP2.14
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol?
The IUPAC name of 3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol (CID 130275153) is 3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol.
What is the SMILES notation for 3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol?
The canonical SMILES for 3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol is O=S(=O)(c1ccccc1)C1(c2c[nH]c3ccccc23)OC1O.
What is the InChIKey of 3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol?
The InChIKey is KWESXLIFJFBIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c18-15-16(21-15,22(19,20)11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14/h1-10,15,17-18H.
What are the key properties of 3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol?
3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol has a molecular weight of 315.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol is sourced from PubChem (CID 130275153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).