[(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate

C23H20F2O4S — CID 132564559

IUPAC[(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(F)(F)/C(=C/c2ccccc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20F2O4S/c1-17-8-14-21(15-9-17)30(26,27)29-22(16-18-6-4-3-5-7-18)23(24,25)19-10-12-20(28-2)13-11-19/h3-16H,1-2H3/b22-16-
InChIKeyNFSDQKBHIUQESW-JWGURIENSA-N
MW430.47 g/mol
LogP5.54
Rot. Bonds7

About [(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate

[(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 132564559) has the molecular formula C23H20F2O4S and a molecular weight of 430.47 g/mol. Its IUPAC name is [(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
PubChem CID132564559
Molecular FormulaC23H20F2O4S
Molecular Weight430.47 g/mol
Exact Mass430.11
IUPAC Name[(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(F)(F)/C(=C/c2ccccc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20F2O4S/c1-17-8-14-21(15-9-17)30(26,27)29-22(16-18-6-4-3-5-7-18)23(24,25)19-10-12-20(28-2)13-11-19/h3-16H,1-2H3/b22-16-
InChIKeyNFSDQKBHIUQESW-JWGURIENSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-Methoxy-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10131479
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
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
1,2-Difluoro-4-(4-methoxy-3-methylpheny)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10739009
3-Fluoro-4-methoxy-[1,1'';2'',1'''']terphenyl-4''''-sulfonic acid amide
CID 10808251
4-[4,5-Difluoro-2-(4-methoxy-3-methylphenyl)phenyl]benzenesulfonamide
CID 10834201

Frequently Asked Questions

What is the IUPAC name of [(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate (CID 132564559) is [(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate is COc1ccc(C(F)(F)/C(=C/c2ccccc2)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is NFSDQKBHIUQESW-JWGURIENSA-N. The full InChI is InChI=1S/C23H20F2O4S/c1-17-8-14-21(15-9-17)30(26,27)29-22(16-18-6-4-3-5-7-18)23(24,25)19-10-12-20(28-2)13-11-19/h3-16H,1-2H3/b22-16-.
What are the key properties of [(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate?
[(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 430.47 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 132564559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).