[(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate

C12H14O4S — CID 139091094

IUPAC[(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O4S/c1-10(16-11(2)13)8-9-17(14,15)12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8-/t10-/m1/s1
InChIKeyANBPHSWUYUIAHW-HSTULFTRSA-N
MW254.31 g/mol
LogP1.93
Rot. Bonds4

About [(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate

[(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate (PubChem CID 139091094) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is [(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate
PubChem CID139091094
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name[(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O4S/c1-10(16-11(2)13)8-9-17(14,15)12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8-/t10-/m1/s1
InChIKeyANBPHSWUYUIAHW-HSTULFTRSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.93
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
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
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
2-Ethoxyethylsulfonylbenzene
CID 44377531

Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate?
The IUPAC name of [(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate (CID 139091094) is [(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate is CC(=O)O[C@H](C)/C=C\S(=O)(=O)c1ccccc1.
What is the InChIKey of [(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate?
The InChIKey is ANBPHSWUYUIAHW-HSTULFTRSA-N. The full InChI is InChI=1S/C12H14O4S/c1-10(16-11(2)13)8-9-17(14,15)12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8-/t10-/m1/s1.
What are the key properties of [(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate?
[(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate has a molecular weight of 254.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate is sourced from PubChem (CID 139091094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).