1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate

C8H2F18OS — CID 86747578

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O
InChIInChI=1S/C8F18S.H2O/c9-1(10,5(17,18)19)3(13,14)7(23,24)27-8(25,26)4(15,16)2(11,12)6(20,21)22;/h;1H2
InChIKeyRWOOCHVZTPVCRP-UHFFFAOYSA-N
MW488.13 g/mol
LogP5.75
Rot. Bonds6

About 1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate

1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate (PubChem CID 86747578) has the molecular formula C8H2F18OS and a molecular weight of 488.13 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate
PubChem CID86747578
Molecular FormulaC8H2F18OS
Molecular Weight488.13 g/mol
Exact Mass487.95
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O
InChIInChI=1S/C8F18S.H2O/c9-1(10,5(17,18)19)3(13,14)7(23,24)27-8(25,26)4(15,16)2(11,12)6(20,21)22;/h;1H2
InChIKeyRWOOCHVZTPVCRP-UHFFFAOYSA-N
XLogP5.75
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.13
LogP ≤ 55.75
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate (CID 86747578) is 1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate?
The InChIKey is RWOOCHVZTPVCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F18S.H2O/c9-1(10,5(17,18)19)3(13,14)7(23,24)27-8(25,26)4(15,16)2(11,12)6(20,21)22;/h;1H2.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate?
1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate has a molecular weight of 488.13 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate is sourced from PubChem (CID 86747578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).