[(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate

C15H20O4S — CID 42597140

IUPAC[(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate
SMILESCCCC/C(=C/COC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S/c1-3-4-8-15(11-12-19-13(2)16)20(17,18)14-9-6-5-7-10-14/h5-7,9-11H,3-4,8,12H2,1-2H3/b15-11-
InChIKeyCDMQWPXJKZSYLR-PTNGSMBKSA-N
MW296.39 g/mol
LogP3.10
Rot. Bonds7

About [(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate

[(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate (PubChem CID 42597140) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is [(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate
PubChem CID42597140
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name[(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate
SMILESCCCC/C(=C/COC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S/c1-3-4-8-15(11-12-19-13(2)16)20(17,18)14-9-6-5-7-10-14/h5-7,9-11H,3-4,8,12H2,1-2H3/b15-11-
InChIKeyCDMQWPXJKZSYLR-PTNGSMBKSA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
3-(Phenylthio)-2(5H)-furanone
CID 341958
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate?
The IUPAC name of [(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate (CID 42597140) is [(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate.
What is the SMILES notation for [(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate?
The canonical SMILES for [(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate is CCCC/C(=C/COC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate?
The InChIKey is CDMQWPXJKZSYLR-PTNGSMBKSA-N. The full InChI is InChI=1S/C15H20O4S/c1-3-4-8-15(11-12-19-13(2)16)20(17,18)14-9-6-5-7-10-14/h5-7,9-11H,3-4,8,12H2,1-2H3/b15-11-.
What are the key properties of [(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate?
[(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate has a molecular weight of 296.39 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate is sourced from PubChem (CID 42597140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).