4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol

C12H10F16OS — CID 22436567

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol
SMILESCC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(O)CS
InChIInChI=1S/C12H10F16OS/c1-5(13,12(26,27)28)7(16,17)9(20,21)11(24,25)10(22,23)8(18,19)6(14,15)2-4(29)3-30/h4,29-30H,2-3H2,1H3
InChIKeyNTAQLUDSGHIFDP-UHFFFAOYSA-N
MW506.25 g/mol
LogP5.77
Rot. Bonds9

About 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol

4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol (PubChem CID 22436567) has the molecular formula C12H10F16OS and a molecular weight of 506.25 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol
PubChem CID22436567
Molecular FormulaC12H10F16OS
Molecular Weight506.25 g/mol
Exact Mass506.02
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol
SMILESCC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(O)CS
InChIInChI=1S/C12H10F16OS/c1-5(13,12(26,27)28)7(16,17)9(20,21)11(24,25)10(22,23)8(18,19)6(14,15)2-4(29)3-30/h4,29-30H,2-3H2,1H3
InChIKeyNTAQLUDSGHIFDP-UHFFFAOYSA-N
XLogP5.77
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.25
LogP ≤ 55.77
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 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol (CID 22436567) is 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol is CC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(O)CS.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol?
The InChIKey is NTAQLUDSGHIFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F16OS/c1-5(13,12(26,27)28)7(16,17)9(20,21)11(24,25)10(22,23)8(18,19)6(14,15)2-4(29)3-30/h4,29-30H,2-3H2,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol?
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol has a molecular weight of 506.25 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methyl-1-sulfanylundecan-2-ol is sourced from PubChem (CID 22436567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).