6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid

C12H11ClO3S — CID 140509087

IUPAC6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid
SMILESO=C(O)C=CC=CCS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO3S/c13-10-5-7-11(8-6-10)17(16)9-3-1-2-4-12(14)15/h1-8H,9H2,(H,14,15)
InChIKeyVQAJKXIKKYBVPK-UHFFFAOYSA-N
MW270.74 g/mol
LogP2.64
Rot. Bonds5

About 6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid

6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid (PubChem CID 140509087) has the molecular formula C12H11ClO3S and a molecular weight of 270.74 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid
PubChem CID140509087
Molecular FormulaC12H11ClO3S
Molecular Weight270.74 g/mol
Exact Mass270.01
IUPAC Name6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid
SMILESO=C(O)C=CC=CCS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO3S/c13-10-5-7-11(8-6-10)17(16)9-3-1-2-4-12(14)15/h1-8H,9H2,(H,14,15)
InChIKeyVQAJKXIKKYBVPK-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid
CID 13092891
(2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid
CID 14347245
2-(4-chlorophenyl)sulfinyl-1-(4-hydroxy-3,5-dimethylphenyl)ethanone
CID 1483853
3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 173256953
(4-chlorophenyl)-(4-propylsulfinylphenyl)methanone
CID 13021630
(4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol
CID 102297346
(Z,4S)-4-(4-chlorophenyl)-4-hydroxybut-2-enoic acid
CID 6914274
2-(4-chlorophenyl)sulfinylbutanoic acid
CID 61304522
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
2-(4-chlorophenyl)sulfinyl-N-methylethanamine
CID 64659807
(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid?
The IUPAC name of 6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid (CID 140509087) is 6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid.
What is the SMILES notation for 6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid?
The canonical SMILES for 6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid is O=C(O)C=CC=CCS(=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid?
The InChIKey is VQAJKXIKKYBVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3S/c13-10-5-7-11(8-6-10)17(16)9-3-1-2-4-12(14)15/h1-8H,9H2,(H,14,15).
What are the key properties of 6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid?
6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid has a molecular weight of 270.74 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid is sourced from PubChem (CID 140509087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).