[(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate

C15H20O4S — CID 42597138

IUPAC[(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate
SMILESCCCCC(/C=C\S(=O)(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C15H20O4S/c1-3-4-8-14(19-13(2)16)11-12-20(17,18)15-9-6-5-7-10-15/h5-7,9-12,14H,3-4,8H2,1-2H3/b12-11-
InChIKeyXIPUWUBOAHWSQN-QXMHVHEDSA-N
MW296.39 g/mol
LogP3.10
Rot. Bonds7

About [(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate

[(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate (PubChem CID 42597138) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is [(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate
PubChem CID42597138
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name[(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate
SMILESCCCCC(/C=C\S(=O)(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C15H20O4S/c1-3-4-8-14(19-13(2)16)11-12-20(17,18)15-9-6-5-7-10-15/h5-7,9-12,14H,3-4,8H2,1-2H3/b12-11-
InChIKeyXIPUWUBOAHWSQN-QXMHVHEDSA-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 phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate?
The IUPAC name of [(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate (CID 42597138) is [(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate.
What is the SMILES notation for [(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate?
The canonical SMILES for [(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate is CCCCC(/C=C\S(=O)(=O)c1ccccc1)OC(C)=O.
What is the InChIKey of [(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate?
The InChIKey is XIPUWUBOAHWSQN-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H20O4S/c1-3-4-8-14(19-13(2)16)11-12-20(17,18)15-9-6-5-7-10-15/h5-7,9-12,14H,3-4,8H2,1-2H3/b12-11-.
What are the key properties of [(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate?
[(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] 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)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate is sourced from PubChem (CID 42597138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).