[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate

C21H22F4O4S — CID 19428858

IUPAC[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIInChI=1S/C21H22F4O4S/c1-14-2-9-18(10-3-14)30(26,27)28-13-15-4-6-16(7-5-15)17-8-11-20(19(22)12-17)29-21(23,24)25/h2-3,8-12,15-16H,4-7,13H2,1H3
InChIKeySXIPBOQRLOEAPR-UHFFFAOYSA-N
MW446.46 g/mol
LogP5.71
Rot. Bonds6

About [4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate

[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 19428858) has the molecular formula C21H22F4O4S and a molecular weight of 446.46 g/mol. Its IUPAC name is [4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID19428858
Molecular FormulaC21H22F4O4S
Molecular Weight446.46 g/mol
Exact Mass446.12
IUPAC Name[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIInChI=1S/C21H22F4O4S/c1-14-2-9-18(10-3-14)30(26,27)28-13-15-4-6-16(7-5-15)17-8-11-20(19(22)12-17)29-21(23,24)25/h2-3,8-12,15-16H,4-7,13H2,1H3
InChIKeySXIPBOQRLOEAPR-UHFFFAOYSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.71
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-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate (CID 19428858) is [4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)cc1.
What is the InChIKey of [4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is SXIPBOQRLOEAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4O4S/c1-14-2-9-18(10-3-14)30(26,27)28-13-15-4-6-16(7-5-15)17-8-11-20(19(22)12-17)29-21(23,24)25/h2-3,8-12,15-16H,4-7,13H2,1H3.
What are the key properties of [4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 446.46 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19428858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).