1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol

C28H41F17O9S — CID 162396547

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol
SMILESCOCCOCCOCCOCCOCCOCCOCCOCC(O)CSCCC(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/C28H41F17O9S/c1-47-3-4-48-5-6-49-7-8-50-9-10-51-11-12-52-13-14-53-15-16-54-18-20(46)19-55-17-2-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h20,46H,2-19H2,1H3
InChIKeyLRWLADLIVOCPRD-UHFFFAOYSA-N
MW876.66 g/mol
LogP6.24
Rot. Bonds34

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol

1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol (PubChem CID 162396547) has the molecular formula C28H41F17O9S and a molecular weight of 876.66 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)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol
PubChem CID162396547
Molecular FormulaC28H41F17O9S
Molecular Weight876.66 g/mol
Exact Mass876.22
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol
SMILESCOCCOCCOCCOCCOCCOCCOCCOCC(O)CSCCC(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/C28H41F17O9S/c1-47-3-4-48-5-6-49-7-8-50-9-10-51-11-12-52-13-14-53-15-16-54-18-20(46)19-55-17-2-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h20,46H,2-19H2,1H3
InChIKeyLRWLADLIVOCPRD-UHFFFAOYSA-N
XLogP6.24
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.66
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol with MolForge

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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)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol (CID 162396547) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol.
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)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol is COCCOCCOCCOCCOCCOCCOCCOCC(O)CSCCC(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)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol?
The InChIKey is LRWLADLIVOCPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F17O9S/c1-47-3-4-48-5-6-49-7-8-50-9-10-51-11-12-52-13-14-53-15-16-54-18-20(46)19-55-17-2-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h20,46H,2-19H2,1H3.
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)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol?
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol has a molecular weight of 876.66 g/mol, XLogP of 6.24, 34 rotatable bonds, 1 hydrogen bond donors, and 10 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)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol is sourced from PubChem (CID 162396547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).