1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene

C10H3Cl2F9S — CID 10548812

IUPAC1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H3Cl2F9S/c11-5-2-1-4(3-6(5)12)22-10(20,21)8(15,16)7(13,14)9(17,18)19/h1-3H
InChIKeySHXGGUOHHJFRFG-UHFFFAOYSA-N
MW397.09 g/mol
LogP6.51
Rot. Bonds4

About 1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene

1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene (PubChem CID 10548812) has the molecular formula C10H3Cl2F9S and a molecular weight of 397.09 g/mol. Its IUPAC name is 1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
PubChem CID10548812
Molecular FormulaC10H3Cl2F9S
Molecular Weight397.09 g/mol
Exact Mass395.92
IUPAC Name1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H3Cl2F9S/c11-5-2-1-4(3-6(5)12)22-10(20,21)8(15,16)7(13,14)9(17,18)19/h1-3H
InChIKeySHXGGUOHHJFRFG-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.09
LogP ≤ 56.51
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 1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene?
The IUPAC name of 1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene (CID 10548812) is 1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene.
What is the SMILES notation for 1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene?
The canonical SMILES for 1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene?
The InChIKey is SHXGGUOHHJFRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl2F9S/c11-5-2-1-4(3-6(5)12)22-10(20,21)8(15,16)7(13,14)9(17,18)19/h1-3H.
What are the key properties of 1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene?
1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene has a molecular weight of 397.09 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene is sourced from PubChem (CID 10548812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).