1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

C11H4ClF11OS — CID 141289658

IUPAC1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESO=S(c1cc(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1)C(F)F
InChIInChI=1S/C11H4ClF11OS/c12-5-1-4(2-6(3-5)25(24)7(13)14)8(15,10(18,19)20)9(16,17)11(21,22)23/h1-3,7H
InChIKeyMEAJTFZQOAFPIT-UHFFFAOYSA-N
MW428.65 g/mol
LogP5.59
Rot. Bonds4

About 1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (PubChem CID 141289658) has the molecular formula C11H4ClF11OS and a molecular weight of 428.65 g/mol. Its IUPAC name is 1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
PubChem CID141289658
Molecular FormulaC11H4ClF11OS
Molecular Weight428.65 g/mol
Exact Mass427.95
IUPAC Name1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESO=S(c1cc(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1)C(F)F
InChIInChI=1S/C11H4ClF11OS/c12-5-1-4(2-6(3-5)25(24)7(13)14)8(15,10(18,19)20)9(16,17)11(21,22)23/h1-3,7H
InChIKeyMEAJTFZQOAFPIT-UHFFFAOYSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The IUPAC name of 1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (CID 141289658) is 1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.
What is the SMILES notation for 1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The canonical SMILES for 1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is O=S(c1cc(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1)C(F)F.
What is the InChIKey of 1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The InChIKey is MEAJTFZQOAFPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF11OS/c12-5-1-4(2-6(3-5)25(24)7(13)14)8(15,10(18,19)20)9(16,17)11(21,22)23/h1-3,7H.
What are the key properties of 1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene has a molecular weight of 428.65 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(difluoromethylsulfinyl)-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is sourced from PubChem (CID 141289658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).