1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol

C15H18F14O2S — CID 143403484

IUPAC1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol
SMILESOC(COCCCCC(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F14O2S/c16-10(12(18,19)20,13(21,22)23)3-1-2-5-31-7-9(30)8-32-6-4-11(17,14(24,25)26)15(27,28)29/h9,30H,1-8H2
InChIKeyRMQAQZHFUSHHKD-UHFFFAOYSA-N
MW528.35 g/mol
LogP6.32
Rot. Bonds12

About 1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol

1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol (PubChem CID 143403484) has the molecular formula C15H18F14O2S and a molecular weight of 528.35 g/mol. Its IUPAC name is 1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol
PubChem CID143403484
Molecular FormulaC15H18F14O2S
Molecular Weight528.35 g/mol
Exact Mass528.08
IUPAC Name1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol
SMILESOC(COCCCCC(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F14O2S/c16-10(12(18,19)20,13(21,22)23)3-1-2-5-31-7-9(30)8-32-6-4-11(17,14(24,25)26)15(27,28)29/h9,30H,1-8H2
InChIKeyRMQAQZHFUSHHKD-UHFFFAOYSA-N
XLogP6.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.35
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol?
The IUPAC name of 1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol (CID 143403484) is 1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol.
What is the SMILES notation for 1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol?
The canonical SMILES for 1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol is OC(COCCCCC(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol?
The InChIKey is RMQAQZHFUSHHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F14O2S/c16-10(12(18,19)20,13(21,22)23)3-1-2-5-31-7-9(30)8-32-6-4-11(17,14(24,25)26)15(27,28)29/h9,30H,1-8H2.
What are the key properties of 1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol?
1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol has a molecular weight of 528.35 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol is sourced from PubChem (CID 143403484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).