[(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate

C14H18O4S — CID 13382268

IUPAC[(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C/[C@@H](C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-11(18-13(3)15)9-10-12(2)19(16,17)14-7-5-4-6-8-14/h4-12H,1-3H3/b10-9+/t11-,12+/m0/s1
InChIKeyMJQWJSNIZZXRAN-NYXKHXTOSA-N
MW282.36 g/mol
LogP2.36
Rot. Bonds5

About [(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate

[(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate (PubChem CID 13382268) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is [(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate
PubChem CID13382268
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name[(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C/[C@@H](C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-11(18-13(3)15)9-10-12(2)19(16,17)14-7-5-4-6-8-14/h4-12H,1-3H3/b10-9+/t11-,12+/m0/s1
InChIKeyMJQWJSNIZZXRAN-NYXKHXTOSA-N
XLogP2.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
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

Frequently Asked Questions

What is the IUPAC name of [(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate?
The IUPAC name of [(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate (CID 13382268) is [(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate?
The canonical SMILES for [(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C/[C@@H](C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate?
The InChIKey is MJQWJSNIZZXRAN-NYXKHXTOSA-N. The full InChI is InChI=1S/C14H18O4S/c1-11(18-13(3)15)9-10-12(2)19(16,17)14-7-5-4-6-8-14/h4-12H,1-3H3/b10-9+/t11-,12+/m0/s1.
What are the key properties of [(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate?
[(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate has a molecular weight of 282.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate is sourced from PubChem (CID 13382268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).