3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol

C7H7F9OS — CID 14416232

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol
SMILESOCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F9OS/c8-4(9,1-2-18-3-17)5(10,11)6(12,13)7(14,15)16/h17H,1-3H2
InChIKeyDWHGCNBKRBXXAN-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.53
Rot. Bonds6

About 3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol

3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol (PubChem CID 14416232) has the molecular formula C7H7F9OS and a molecular weight of 310.18 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol
PubChem CID14416232
Molecular FormulaC7H7F9OS
Molecular Weight310.18 g/mol
Exact Mass310.01
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol
SMILESOCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F9OS/c8-4(9,1-2-18-3-17)5(10,11)6(12,13)7(14,15)16/h17H,1-3H2
InChIKeyDWHGCNBKRBXXAN-UHFFFAOYSA-N
XLogP3.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol (CID 14416232) is 3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol is OCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol?
The InChIKey is DWHGCNBKRBXXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F9OS/c8-4(9,1-2-18-3-17)5(10,11)6(12,13)7(14,15)16/h17H,1-3H2.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol?
3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol has a molecular weight of 310.18 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethanol is sourced from PubChem (CID 14416232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).