[4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane

C32H29F9OS — CID 45279928

IUPAC[4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane
SMILESCCCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(S(F)(F)(F)(F)F)cc4)c(F)c3)cc2)cc1
InChIInChI=1S/C32H29F9OS/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(35,36)42-27-16-18-28(19-17-27)43(37,38,39,40)41/h8-21H,2-7H2,1H3
InChIKeyLRVFZSXQADKUFL-UHFFFAOYSA-N
MW632.63 g/mol
LogP12.60
Rot. Bonds12

About [4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane

[4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane (PubChem CID 45279928) has the molecular formula C32H29F9OS and a molecular weight of 632.63 g/mol. Its IUPAC name is [4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane
PubChem CID45279928
Molecular FormulaC32H29F9OS
Molecular Weight632.63 g/mol
Exact Mass632.18
IUPAC Name[4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane
SMILESCCCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(S(F)(F)(F)(F)F)cc4)c(F)c3)cc2)cc1
InChIInChI=1S/C32H29F9OS/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(35,36)42-27-16-18-28(19-17-27)43(37,38,39,40)41/h8-21H,2-7H2,1H3
InChIKeyLRVFZSXQADKUFL-UHFFFAOYSA-N
XLogP12.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane (CID 45279928) is [4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane is CCCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(S(F)(F)(F)(F)F)cc4)c(F)c3)cc2)cc1.
What is the InChIKey of [4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane?
The InChIKey is LRVFZSXQADKUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F9OS/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(35,36)42-27-16-18-28(19-17-27)43(37,38,39,40)41/h8-21H,2-7H2,1H3.
What are the key properties of [4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane?
[4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane has a molecular weight of 632.63 g/mol, XLogP of 12.60, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]phenyl]-difluoromethoxy]phenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 45279928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).