(Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one

C15H20O4S — CID 177438537

IUPAC(Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one
SMILESCCCCC(=O)/C(=C/OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S/c1-3-5-11-14(16)15(12-19-4-2)20(17,18)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3/b15-12-
InChIKeyNFRUQIVLQRJDQK-QINSGFPZSA-N
MW296.39 g/mol
LogP3.10
Rot. Bonds8

About (Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one

(Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one (PubChem CID 177438537) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one
PubChem CID177438537
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one
SMILESCCCCC(=O)/C(=C/OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S/c1-3-5-11-14(16)15(12-19-4-2)20(17,18)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3/b15-12-
InChIKeyNFRUQIVLQRJDQK-QINSGFPZSA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile
CID 15365470
1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene
CID 88656944
1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-3-methoxybenzene
CID 88658723
3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one
CID 131632886
3-ethoxy-2-phenylprop-2-enamide
CID 66596692
(2Z)-2-benzylidenehexanoate
CID 21157937
benzenesulfonyl docosanoate
CID 140514307
methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate
CID 11760430
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
benzenesulfonic acid;nonane
CID 158294552
octyl 2-(benzenesulfonyl)prop-2-enoate
CID 89351814
(2E)-2-benzylidenehexanoic acid
CID 5354388

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one?
The IUPAC name of (Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one (CID 177438537) is (Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one is CCCCC(=O)/C(=C/OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one?
The InChIKey is NFRUQIVLQRJDQK-QINSGFPZSA-N. The full InChI is InChI=1S/C15H20O4S/c1-3-5-11-14(16)15(12-19-4-2)20(17,18)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3/b15-12-.
What are the key properties of (Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one?
(Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one has a molecular weight of 296.39 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one is sourced from PubChem (CID 177438537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).