2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile

C19H15NO3S — CID 3147310

IUPAC2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile
SMILESCC1Oc2ccccc2C=C1C=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H15NO3S/c1-14-16(11-15-7-5-6-10-19(15)23-14)12-18(13-20)24(21,22)17-8-3-2-4-9-17/h2-12,14H,1H3
InChIKeyPGIJLNUAZNDSOA-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.73
Rot. Bonds3

About 2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile

2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile (PubChem CID 3147310) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile
PubChem CID3147310
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile
SMILESCC1Oc2ccccc2C=C1C=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H15NO3S/c1-14-16(11-15-7-5-6-10-19(15)23-14)12-18(13-20)24(21,22)17-8-3-2-4-9-17/h2-12,14H,1H3
InChIKeyPGIJLNUAZNDSOA-UHFFFAOYSA-N
XLogP3.73
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile (CID 3147310) is 2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile is CC1Oc2ccccc2C=C1C=C(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile?
The InChIKey is PGIJLNUAZNDSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-14-16(11-15-7-5-6-10-19(15)23-14)12-18(13-20)24(21,22)17-8-3-2-4-9-17/h2-12,14H,1H3.
What are the key properties of 2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile?
2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile has a molecular weight of 337.40 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 3147310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).