4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid

C18H16O3S — CID 141082862

IUPAC4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid
SMILESC=CC(=C(C=C)c1ccc(S(=O)(=O)O)cc1)c1ccccc1
InChIInChI=1S/C18H16O3S/c1-3-17(14-8-6-5-7-9-14)18(4-2)15-10-12-16(13-11-15)22(19,20)21/h3-13H,1-2H2,(H,19,20,21)
InChIKeyZBWAKOVNSCBWOM-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.22
Rot. Bonds5

About 4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid

4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid (PubChem CID 141082862) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid
PubChem CID141082862
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid
SMILESC=CC(=C(C=C)c1ccc(S(=O)(=O)O)cc1)c1ccccc1
InChIInChI=1S/C18H16O3S/c1-3-17(14-8-6-5-7-9-14)18(4-2)15-10-12-16(13-11-15)22(19,20)21/h3-13H,1-2H2,(H,19,20,21)
InChIKeyZBWAKOVNSCBWOM-UHFFFAOYSA-N
XLogP4.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-buta-1,3-dien-2-ylbenzenesulfonic acid
CID 21365264
benzenesulfonic acid;ethenamine
CID 175283513
benzenesulfonic acid
CID 87196622
benzenesulfonic acid;manganese
CID 87184776
benzenesulfonic acid;silane
CID 175365915
potassium benzenesulfonic acid
CID 19930600
2-hydroxy-3-phenylpenta-2,4-dienoic acid
CID 163782499
disodium;benzenesulfonic acid;sulfate
CID 159561788
tricalcium;benzenesulfonic acid;hydride
CID 173198982
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
1,2-diphenylbuta-1,3-dienylphosphonic acid
CID 175137744
benzenesulfonic acid;formamide
CID 161208956

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid?
The IUPAC name of 4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid (CID 141082862) is 4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid?
The canonical SMILES for 4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid is C=CC(=C(C=C)c1ccc(S(=O)(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid?
The InChIKey is ZBWAKOVNSCBWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-3-17(14-8-6-5-7-9-14)18(4-2)15-10-12-16(13-11-15)22(19,20)21/h3-13H,1-2H2,(H,19,20,21).
What are the key properties of 4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid?
4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid has a molecular weight of 312.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid is sourced from PubChem (CID 141082862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).