(3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one

C13H13ClO3S — CID 102428967

IUPAC(3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one
SMILESC=C(C)/C(Cl)=C(\C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13ClO3S/c1-9(2)12(14)13(10(3)15)18(16,17)11-7-5-4-6-8-11/h4-8H,1H2,2-3H3/b13-12-
InChIKeyYCAUNOHCXNRDTI-SEYXRHQNSA-N
MW284.76 g/mol
LogP3.08
Rot. Bonds4

About (3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one

(3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one (PubChem CID 102428967) has the molecular formula C13H13ClO3S and a molecular weight of 284.76 g/mol. Its IUPAC name is (3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one
PubChem CID102428967
Molecular FormulaC13H13ClO3S
Molecular Weight284.76 g/mol
Exact Mass284.03
IUPAC Name(3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one
SMILESC=C(C)/C(Cl)=C(\C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13ClO3S/c1-9(2)12(14)13(10(3)15)18(16,17)11-7-5-4-6-8-11/h4-8H,1H2,2-3H3/b13-12-
InChIKeyYCAUNOHCXNRDTI-SEYXRHQNSA-N
XLogP3.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

buta-2,3-dien-2-ylsulfonylbenzene
CID 11830311
2-(benzenesulfonyl)prop-2-enyl acetate
CID 91999686
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CID 15084877
but-2-en-2-ylsulfonylbenzene
CID 85377514
(1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene
CID 134922038
3,3,3-trifluoroprop-1-en-2-ylsulfonylbenzene
CID 10922506
2-chloroprop-1-enylsulfonylbenzene
CID 71326207
(1Z)-1-(benzenesulfonyl)-1-(phenylhydrazinylidene)propan-2-one
CID 5410527
[(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene
CID 102324021
2-[1-(benzenesulfonyl)ethenyl]-3-methyloxirane
CID 14043492
1-[1-(benzenesulfonyl)ethenyl]-3,5-dimethylbenzene
CID 132577543
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one?
The IUPAC name of (3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one (CID 102428967) is (3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one.
What is the SMILES notation for (3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one?
The canonical SMILES for (3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one is C=C(C)/C(Cl)=C(\C(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one?
The InChIKey is YCAUNOHCXNRDTI-SEYXRHQNSA-N. The full InChI is InChI=1S/C13H13ClO3S/c1-9(2)12(14)13(10(3)15)18(16,17)11-7-5-4-6-8-11/h4-8H,1H2,2-3H3/b13-12-.
What are the key properties of (3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one?
(3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one has a molecular weight of 284.76 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one is sourced from PubChem (CID 102428967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).