1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol

C14H9F21O2S — CID 21487419

IUPAC1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol
SMILESOCCCC(O)SC(F)(F)C(F)(F)C(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/C14H9F21O2S/c15-5(16,7(19,20)9(23,24)11(27,28)13(31,32)33)6(17,18)8(21,22)10(25,26)12(29,30)14(34,35)38-4(37)2-1-3-36/h4,36-37H,1-3H2
InChIKeyCTZPZMYUGIKNLQ-UHFFFAOYSA-N
MW640.25 g/mol
LogP7.05
Rot. Bonds13

About 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol

1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol (PubChem CID 21487419) has the molecular formula C14H9F21O2S and a molecular weight of 640.25 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol
PubChem CID21487419
Molecular FormulaC14H9F21O2S
Molecular Weight640.25 g/mol
Exact Mass640.00
IUPAC Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol
SMILESOCCCC(O)SC(F)(F)C(F)(F)C(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/C14H9F21O2S/c15-5(16,7(19,20)9(23,24)11(27,28)13(31,32)33)6(17,18)8(21,22)10(25,26)12(29,30)14(34,35)38-4(37)2-1-3-36/h4,36-37H,1-3H2
InChIKeyCTZPZMYUGIKNLQ-UHFFFAOYSA-N
XLogP7.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.25
LogP ≤ 57.05
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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol (CID 21487419) is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol is OCCCC(O)SC(F)(F)C(F)(F)C(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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol?
The InChIKey is CTZPZMYUGIKNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F21O2S/c15-5(16,7(19,20)9(23,24)11(27,28)13(31,32)33)6(17,18)8(21,22)10(25,26)12(29,30)14(34,35)38-4(37)2-1-3-36/h4,36-37H,1-3H2.
What are the key properties of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol?
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol has a molecular weight of 640.25 g/mol, XLogP of 7.05, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butane-1,4-diol is sourced from PubChem (CID 21487419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).