[4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate

C27H26F4O4S — CID 23364788

IUPAC[4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(c3ccc(-c4ccc(OC(F)F)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C27H26F4O4S/c1-17-2-10-22(11-3-17)36(32,33)34-16-18-4-6-19(7-5-18)20-8-12-23(24(28)14-20)21-9-13-26(25(29)15-21)35-27(30)31/h2-3,8-15,18-19,27H,4-7,16H2,1H3
InChIKeyVOTKOHPYZGXPEH-UHFFFAOYSA-N
MW522.56 g/mol
LogP7.22
Rot. Bonds8

About [4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate

[4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 23364788) has the molecular formula C27H26F4O4S and a molecular weight of 522.56 g/mol. Its IUPAC name is [4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID23364788
Molecular FormulaC27H26F4O4S
Molecular Weight522.56 g/mol
Exact Mass522.15
IUPAC Name[4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(c3ccc(-c4ccc(OC(F)F)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C27H26F4O4S/c1-17-2-10-22(11-3-17)36(32,33)34-16-18-4-6-19(7-5-18)20-8-12-23(24(28)14-20)21-9-13-26(25(29)15-21)35-27(30)31/h2-3,8-15,18-19,27H,4-7,16H2,1H3
InChIKeyVOTKOHPYZGXPEH-UHFFFAOYSA-N
XLogP7.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate (CID 23364788) is [4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCC(c3ccc(-c4ccc(OC(F)F)c(F)c4)c(F)c3)CC2)cc1.
What is the InChIKey of [4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is VOTKOHPYZGXPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4O4S/c1-17-2-10-22(11-3-17)36(32,33)34-16-18-4-6-19(7-5-18)20-8-12-23(24(28)14-20)21-9-13-26(25(29)15-21)35-27(30)31/h2-3,8-15,18-19,27H,4-7,16H2,1H3.
What are the key properties of [4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
[4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 522.56 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23364788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).