[4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate

C27H29FO4S — CID 166440351

IUPAC[4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CCC(C)(C)/C(F)=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C27H29FO4S/c1-20-5-15-25(16-6-20)33(29,30)32-24-13-9-22(10-14-24)19-26(28)27(2,3)18-17-21-7-11-23(31-4)12-8-21/h5-16,19H,17-18H2,1-4H3/b26-19-
InChIKeyZOFWYABEQITPKR-XHPQRKPJSA-N
MW468.59 g/mol
LogP6.74
Rot. Bonds9

About [4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate

[4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 166440351) has the molecular formula C27H29FO4S and a molecular weight of 468.59 g/mol. Its IUPAC name is [4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate
PubChem CID166440351
Molecular FormulaC27H29FO4S
Molecular Weight468.59 g/mol
Exact Mass468.18
IUPAC Name[4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CCC(C)(C)/C(F)=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C27H29FO4S/c1-20-5-15-25(16-6-20)33(29,30)32-24-13-9-22(10-14-24)19-26(28)27(2,3)18-17-21-7-11-23(31-4)12-8-21/h5-16,19H,17-18H2,1-4H3/b26-19-
InChIKeyZOFWYABEQITPKR-XHPQRKPJSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methoxy-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10131479
4-[6-[4-Methoxyphenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 10784411
4-[2-(3-Fluoro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10269175
4-[4,5-Difluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10385880
1,2-Difluoro-4-(3-fluoro-4-methoxyphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10548520
2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
5-(4-Methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-spiro[2.4]hept-5-ene
CID 10570135
5-(3-Fluoro-4-methoxy-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10571335
4-(2-(4-Methoxyphenyl)cyclopent-1-enyl)benzenesulfonamide
CID 10592466
6-[4-(Methylsulfonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
CID 10597571
4-[6-(3-Fluoro-4-methoxy-phenyl)-spiro[2.4]hept-5-en-5-yl]-benzenesulfonamide
CID 10643086
4-[6-[4-(Trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 10645180

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate (CID 166440351) is [4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate is COc1ccc(CCC(C)(C)/C(F)=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is ZOFWYABEQITPKR-XHPQRKPJSA-N. The full InChI is InChI=1S/C27H29FO4S/c1-20-5-15-25(16-6-20)33(29,30)32-24-13-9-22(10-14-24)19-26(28)27(2,3)18-17-21-7-11-23(31-4)12-8-21/h5-16,19H,17-18H2,1-4H3/b26-19-.
What are the key properties of [4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate?
[4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 468.59 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 166440351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).