1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene

C10H6ClF7S — CID 11151555

IUPAC1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene
SMILESFC(F)C(F)(F)C(F)(F)C(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H6ClF7S/c11-5-1-3-6(4-2-5)19-8(14)10(17,18)9(15,16)7(12)13/h1-4,7-8H
InChIKeyLJYDYAGGMGEFAK-UHFFFAOYSA-N
MW326.66 g/mol
LogP5.26
Rot. Bonds5

About 1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene

1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene (PubChem CID 11151555) has the molecular formula C10H6ClF7S and a molecular weight of 326.66 g/mol. Its IUPAC name is 1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene
PubChem CID11151555
Molecular FormulaC10H6ClF7S
Molecular Weight326.66 g/mol
Exact Mass325.98
IUPAC Name1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene
SMILESFC(F)C(F)(F)C(F)(F)C(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H6ClF7S/c11-5-1-3-6(4-2-5)19-8(14)10(17,18)9(15,16)7(12)13/h1-4,7-8H
InChIKeyLJYDYAGGMGEFAK-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.66
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-(4-chlorophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]-3-methylbutanamide
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene?
The IUPAC name of 1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene (CID 11151555) is 1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene?
The canonical SMILES for 1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene is FC(F)C(F)(F)C(F)(F)C(F)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene?
The InChIKey is LJYDYAGGMGEFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF7S/c11-5-1-3-6(4-2-5)19-8(14)10(17,18)9(15,16)7(12)13/h1-4,7-8H.
What are the key properties of 1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene?
1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene has a molecular weight of 326.66 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene is sourced from PubChem (CID 11151555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).