4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid

C25H24O3S — CID 160739499

IUPAC4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid
SMILESCc1ccc(-c2ccc(C3C=CC(S(=O)(=O)O)=CC3)cc2C2=CCCC=C2)cc1
InChIInChI=1S/C25H24O3S/c1-18-7-9-21(10-8-18)24-16-13-22(17-25(24)20-5-3-2-4-6-20)19-11-14-23(15-12-19)29(26,27)28/h3,5-11,13-17,19H,2,4,12H2,1H3,(H,26,27,28)
InChIKeyKYLWANFQEXNEAZ-UHFFFAOYSA-N
MW404.53 g/mol
LogP6.21
Rot. Bonds4

About 4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid

4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 160739499) has the molecular formula C25H24O3S and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid
PubChem CID160739499
Molecular FormulaC25H24O3S
Molecular Weight404.53 g/mol
Exact Mass404.14
IUPAC Name4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid
SMILESCc1ccc(-c2ccc(C3C=CC(S(=O)(=O)O)=CC3)cc2C2=CCCC=C2)cc1
InChIInChI=1S/C25H24O3S/c1-18-7-9-21(10-8-18)24-16-13-22(17-25(24)20-5-3-2-4-6-20)19-11-14-23(15-12-19)29(26,27)28/h3,5-11,13-17,19H,2,4,12H2,1H3,(H,26,27,28)
InChIKeyKYLWANFQEXNEAZ-UHFFFAOYSA-N
XLogP6.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid (CID 160739499) is 4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid is Cc1ccc(-c2ccc(C3C=CC(S(=O)(=O)O)=CC3)cc2C2=CCCC=C2)cc1.
What is the InChIKey of 4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is KYLWANFQEXNEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O3S/c1-18-7-9-21(10-8-18)24-16-13-22(17-25(24)20-5-3-2-4-6-20)19-11-14-23(15-12-19)29(26,27)28/h3,5-11,13-17,19H,2,4,12H2,1H3,(H,26,27,28).
What are the key properties of 4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid?
4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 404.53 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclohexa-1,5-dien-1-yl-4-(4-methylphenyl)phenyl]cyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 160739499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).