(Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one

C19H20O3S — CID 101491796

IUPAC(Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one
SMILESCCCC/C=C(/C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O3S/c1-2-3-6-15-18(19(20)16-11-7-4-8-12-16)23(21,22)17-13-9-5-10-14-17/h4-5,7-15H,2-3,6H2,1H3/b18-15-
InChIKeyJFOAHDQVAPXHAQ-SDXDJHTJSA-N
MW328.43 g/mol
LogP4.42
Rot. Bonds7

About (Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one

(Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one (PubChem CID 101491796) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one
PubChem CID101491796
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name(Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one
SMILESCCCC/C=C(/C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O3S/c1-2-3-6-15-18(19(20)16-11-7-4-8-12-16)23(21,22)17-13-9-5-10-14-17/h4-5,7-15H,2-3,6H2,1H3/b18-15-
InChIKeyJFOAHDQVAPXHAQ-SDXDJHTJSA-N
XLogP4.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one?
The IUPAC name of (Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one (CID 101491796) is (Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one is CCCC/C=C(/C(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one?
The InChIKey is JFOAHDQVAPXHAQ-SDXDJHTJSA-N. The full InChI is InChI=1S/C19H20O3S/c1-2-3-6-15-18(19(20)16-11-7-4-8-12-16)23(21,22)17-13-9-5-10-14-17/h4-5,7-15H,2-3,6H2,1H3/b18-15-.
What are the key properties of (Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one?
(Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one has a molecular weight of 328.43 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one is sourced from PubChem (CID 101491796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).