1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol

C14H13F17O2S — CID 88807959

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol
SMILESOCCCC(O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F17O2S/c15-7(16,3-5-34-6(33)2-1-4-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h6,32-33H,1-5H2
InChIKeyFQNDYXMYUNONOP-UHFFFAOYSA-N
MW568.29 g/mol
LogP6.21
Rot. Bonds13

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol

1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol (PubChem CID 88807959) has the molecular formula C14H13F17O2S and a molecular weight of 568.29 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol
PubChem CID88807959
Molecular FormulaC14H13F17O2S
Molecular Weight568.29 g/mol
Exact Mass568.04
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol
SMILESOCCCC(O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F17O2S/c15-7(16,3-5-34-6(33)2-1-4-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h6,32-33H,1-5H2
InChIKeyFQNDYXMYUNONOP-UHFFFAOYSA-N
XLogP6.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.29
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol (CID 88807959) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol is OCCCC(O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol?
The InChIKey is FQNDYXMYUNONOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F17O2S/c15-7(16,3-5-34-6(33)2-1-4-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h6,32-33H,1-5H2.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol?
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol has a molecular weight of 568.29 g/mol, XLogP of 6.21, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)butane-1,4-diol is sourced from PubChem (CID 88807959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).