4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol

C18H22O4S — CID 67914268

IUPAC4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol
SMILESC=CCC1(O)C=CC(S(=O)(=O)C2=CCC(O)(CC=C)C=C2)=CC1
InChIInChI=1S/C18H22O4S/c1-3-9-17(19)11-5-15(6-12-17)23(21,22)16-7-13-18(20,10-4-2)14-8-16/h3-8,11,13,19-20H,1-2,9-10,12,14H2
InChIKeyORBLNKQRTQFPIS-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.70
Rot. Bonds6

About 4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol

4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol (PubChem CID 67914268) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol
PubChem CID67914268
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol
SMILESC=CCC1(O)C=CC(S(=O)(=O)C2=CCC(O)(CC=C)C=C2)=CC1
InChIInChI=1S/C18H22O4S/c1-3-9-17(19)11-5-15(6-12-17)23(21,22)16-7-13-18(20,10-4-2)14-8-16/h3-8,11,13,19-20H,1-2,9-10,12,14H2
InChIKeyORBLNKQRTQFPIS-UHFFFAOYSA-N
XLogP2.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol (CID 67914268) is 4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol is C=CCC1(O)C=CC(S(=O)(=O)C2=CCC(O)(CC=C)C=C2)=CC1.
What is the InChIKey of 4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol?
The InChIKey is ORBLNKQRTQFPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-3-9-17(19)11-5-15(6-12-17)23(21,22)16-7-13-18(20,10-4-2)14-8-16/h3-8,11,13,19-20H,1-2,9-10,12,14H2.
What are the key properties of 4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol?
4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol has a molecular weight of 334.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67914268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).