(E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one

C13H16O3S — CID 10868785

IUPAC(E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one
SMILESC/C=C(\CCS(=O)(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C13H16O3S/c1-3-12(11(2)14)9-10-17(15,16)13-7-5-4-6-8-13/h3-8H,9-10H2,1-2H3/b12-3+
InChIKeyYCONMVVVIUCGIW-KGVSQERTSA-N
MW252.34 g/mol
LogP2.39
Rot. Bonds5

About (E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one

(E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one (PubChem CID 10868785) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is (E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one
PubChem CID10868785
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name(E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one
SMILESC/C=C(\CCS(=O)(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C13H16O3S/c1-3-12(11(2)14)9-10-17(15,16)13-7-5-4-6-8-13/h3-8H,9-10H2,1-2H3/b12-3+
InChIKeyYCONMVVVIUCGIW-KGVSQERTSA-N
XLogP2.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
7-(benzenesulfonyl)heptanoic acid
CID 70396928
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
(E)-1-(benzenesulfonyl)undec-4-en-3-one
CID 102247032
3-(benzenesulfonyl)-N-butyl-N-methylpropanamide
CID 110294976
cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel
CID 57373064
(E)-3-benzylpent-3-en-2-one
CID 10821122
[(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene
CID 10957825
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
CID 79009473
2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid
CID 62627813
3-(benzenesulfonyl)-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 60740141
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one?
The IUPAC name of (E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one (CID 10868785) is (E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one.
What is the SMILES notation for (E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one?
The canonical SMILES for (E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one is C/C=C(\CCS(=O)(=O)c1ccccc1)C(C)=O.
What is the InChIKey of (E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one?
The InChIKey is YCONMVVVIUCGIW-KGVSQERTSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-12(11(2)14)9-10-17(15,16)13-7-5-4-6-8-13/h3-8H,9-10H2,1-2H3/b12-3+.
What are the key properties of (E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one?
(E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one has a molecular weight of 252.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one is sourced from PubChem (CID 10868785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).