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

C32H29F7O2S — CID 45279925

IUPAC[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate
SMILESCCCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(=O)Oc4ccc(S(F)(F)(F)(F)F)cc4)c(F)c3)cc2)cc1
InChIInChI=1S/C32H29F7O2S/c1-2-3-4-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)26-20-29(33)31(30(34)21-26)32(40)41-27-16-18-28(19-17-27)42(35,36,37,38)39/h8-21H,2-7H2,1H3
InChIKeyRBXHRDOMIFHLLW-UHFFFAOYSA-N
MW610.64 g/mol
LogP11.69
Rot. Bonds11

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

[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate (PubChem CID 45279925) has the molecular formula C32H29F7O2S and a molecular weight of 610.64 g/mol. Its IUPAC name is [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate
PubChem CID45279925
Molecular FormulaC32H29F7O2S
Molecular Weight610.64 g/mol
Exact Mass610.18
IUPAC Name[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate
SMILESCCCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(=O)Oc4ccc(S(F)(F)(F)(F)F)cc4)c(F)c3)cc2)cc1
InChIInChI=1S/C32H29F7O2S/c1-2-3-4-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)26-20-29(33)31(30(34)21-26)32(40)41-27-16-18-28(19-17-27)42(35,36,37,38)39/h8-21H,2-7H2,1H3
InChIKeyRBXHRDOMIFHLLW-UHFFFAOYSA-N
XLogP11.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 511.69
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate?
The IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate (CID 45279925) is [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate.
What is the SMILES notation for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate?
The canonical SMILES for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate is CCCCCCCc1ccc(-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-heptylphenyl)phenyl]benzoate?
The InChIKey is RBXHRDOMIFHLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F7O2S/c1-2-3-4-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)26-20-29(33)31(30(34)21-26)32(40)41-27-16-18-28(19-17-27)42(35,36,37,38)39/h8-21H,2-7H2,1H3.
What are the key properties of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate?
[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate has a molecular weight of 610.64 g/mol, XLogP of 11.69, 11 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-heptylphenyl)phenyl]benzoate is sourced from PubChem (CID 45279925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).