1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol

C11H5F11OS — CID 19427024

IUPAC1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol
SMILESOC(c1cc(F)cc(S)c1)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F11OS/c12-5-1-4(2-6(24)3-5)7(23,8(13,14)10(17,18)19)9(15,16)11(20,21)22/h1-3,23-24H
InChIKeyIPMVNLXJYTZCTG-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.70
Rot. Bonds3

About 1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol

1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol (PubChem CID 19427024) has the molecular formula C11H5F11OS and a molecular weight of 394.21 g/mol. Its IUPAC name is 1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol.

Molecular Properties

Compound Name1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol
PubChem CID19427024
Molecular FormulaC11H5F11OS
Molecular Weight394.21 g/mol
Exact Mass393.99
IUPAC Name1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol
SMILESOC(c1cc(F)cc(S)c1)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F11OS/c12-5-1-4(2-6(24)3-5)7(23,8(13,14)10(17,18)19)9(15,16)11(20,21)22/h1-3,23-24H
InChIKeyIPMVNLXJYTZCTG-UHFFFAOYSA-N
XLogP4.70
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol?
The IUPAC name of 1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol (CID 19427024) is 1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol.
What is the SMILES notation for 1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol?
The canonical SMILES for 1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol is OC(c1cc(F)cc(S)c1)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol?
The InChIKey is IPMVNLXJYTZCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F11OS/c12-5-1-4(2-6(24)3-5)7(23,8(13,14)10(17,18)19)9(15,16)11(20,21)22/h1-3,23-24H.
What are the key properties of 1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol?
1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol has a molecular weight of 394.21 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,4,4,5,5,5-decafluoro-3-(3-fluoro-5-sulfanylphenyl)pentan-3-ol is sourced from PubChem (CID 19427024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).