5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one

C26H33FO3S — CID 57078658

IUPAC5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one
SMILESCC=C(C)C(=O)C(C=C(C)C=CC1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H33FO3S/c1-7-19(3)25(28)24(31(29,30)22-13-11-21(27)12-14-22)17-18(2)10-15-23-20(4)9-8-16-26(23,5)6/h7,10-15,17,24H,8-9,16H2,1-6H3
InChIKeyIVIJGMGTLGRMNG-UHFFFAOYSA-N
MW444.61 g/mol
LogP6.53
Rot. Bonds7

About 5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one

5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one (PubChem CID 57078658) has the molecular formula C26H33FO3S and a molecular weight of 444.61 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one
PubChem CID57078658
Molecular FormulaC26H33FO3S
Molecular Weight444.61 g/mol
Exact Mass444.21
IUPAC Name5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one
SMILESCC=C(C)C(=O)C(C=C(C)C=CC1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H33FO3S/c1-7-19(3)25(28)24(31(29,30)22-13-11-21(27)12-14-22)17-18(2)10-15-23-20(4)9-8-16-26(23,5)6/h7,10-15,17,24H,8-9,16H2,1-6H3
InChIKeyIVIJGMGTLGRMNG-UHFFFAOYSA-N
XLogP6.53
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one (CID 57078658) is 5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one is CC=C(C)C(=O)C(C=C(C)C=CC1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one?
The InChIKey is IVIJGMGTLGRMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO3S/c1-7-19(3)25(28)24(31(29,30)22-13-11-21(27)12-14-22)17-18(2)10-15-23-20(4)9-8-16-26(23,5)6/h7,10-15,17,24H,8-9,16H2,1-6H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one?
5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one has a molecular weight of 444.61 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one is sourced from PubChem (CID 57078658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).