(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid

C13H12O5S — CID 88607719

IUPAC(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid
SMILESCOC(=O)/C(O)=C/C=C(\Sc1ccccc1)C(=O)O
InChIInChI=1S/C13H12O5S/c1-18-13(17)10(14)7-8-11(12(15)16)19-9-5-3-2-4-6-9/h2-8,14H,1H3,(H,15,16)/b10-7-,11-8-
InChIKeyKPXIHAHVUOZJLL-DEFDFUCDSA-N
MW280.30 g/mol
LogP2.36
Rot. Bonds5

About (2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid

(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid (PubChem CID 88607719) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is (2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid
PubChem CID88607719
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid
SMILESCOC(=O)/C(O)=C/C=C(\Sc1ccccc1)C(=O)O
InChIInChI=1S/C13H12O5S/c1-18-13(17)10(14)7-8-11(12(15)16)19-9-5-3-2-4-6-9/h2-8,14H,1H3,(H,15,16)/b10-7-,11-8-
InChIKeyKPXIHAHVUOZJLL-DEFDFUCDSA-N
XLogP2.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid with MolForge

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Related Compounds

2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
CID 173389577
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
CID 135016618
methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
CID 67544521
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459
methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate
CID 131715853
1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate
CID 88607957
methyl phenylsulfanylformate
CID 10241190
ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate
CID 88607716
(Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid
CID 139768030
4-oxo-3-phenylsulfanylpent-2-enoic acid
CID 152768255
methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate
CID 70322833

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid (CID 88607719) is (2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid is COC(=O)/C(O)=C/C=C(\Sc1ccccc1)C(=O)O.
What is the InChIKey of (2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid?
The InChIKey is KPXIHAHVUOZJLL-DEFDFUCDSA-N. The full InChI is InChI=1S/C13H12O5S/c1-18-13(17)10(14)7-8-11(12(15)16)19-9-5-3-2-4-6-9/h2-8,14H,1H3,(H,15,16)/b10-7-,11-8-.
What are the key properties of (2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid?
(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid has a molecular weight of 280.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid is sourced from PubChem (CID 88607719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).