[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate

C30H31F7O2S — CID 45279924

IUPAC[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(C(=O)Oc4ccc(S(F)(F)(F)(F)F)cc4)c(F)c3)cc2)CC1
InChIInChI=1S/C30H31F7O2S/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-18-27(31)29(28(32)19-24)30(38)39-25-14-16-26(17-15-25)40(33,34,35,36)37/h10-21H,2-9H2,1H3
InChIKeyVMUZOUYBTLBQSW-UHFFFAOYSA-N
MW588.63 g/mol
LogP11.36
Rot. Bonds9

About [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate

[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate (PubChem CID 45279924) has the molecular formula C30H31F7O2S and a molecular weight of 588.63 g/mol. Its IUPAC name is [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate
PubChem CID45279924
Molecular FormulaC30H31F7O2S
Molecular Weight588.63 g/mol
Exact Mass588.19
IUPAC Name[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(C(=O)Oc4ccc(S(F)(F)(F)(F)F)cc4)c(F)c3)cc2)CC1
InChIInChI=1S/C30H31F7O2S/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-18-27(31)29(28(32)19-24)30(38)39-25-14-16-26(17-15-25)40(33,34,35,36)37/h10-21H,2-9H2,1H3
InChIKeyVMUZOUYBTLBQSW-UHFFFAOYSA-N
XLogP11.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate (CID 45279924) is [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate.
What is the SMILES notation for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The canonical SMILES for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate is CCCCCC1CCC(c2ccc(-c3cc(F)c(C(=O)Oc4ccc(S(F)(F)(F)(F)F)cc4)c(F)c3)cc2)CC1.
What is the InChIKey of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The InChIKey is VMUZOUYBTLBQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F7O2S/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-18-27(31)29(28(32)19-24)30(38)39-25-14-16-26(17-15-25)40(33,34,35,36)37/h10-21H,2-9H2,1H3.
What are the key properties of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate has a molecular weight of 588.63 g/mol, XLogP of 11.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 45279924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).