1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol

C26H28F26O7S2 — CID 11468798

IUPAC1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol
SMILESO=S(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)COCCOCCOCC(O)CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H28F26O7S2/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)1-7-60(55)11-13(53)9-58-5-3-57-4-6-59-10-14(54)12-61(56)8-2-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h13-14,53-54H,1-12H2
InChIKeyNSRVVDDNTJEABP-UHFFFAOYSA-N
MW1010.58 g/mol
LogP7.51
Rot. Bonds28

About 1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol

1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol (PubChem CID 11468798) has the molecular formula C26H28F26O7S2 and a molecular weight of 1010.58 g/mol. Its IUPAC name is 1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol
PubChem CID11468798
Molecular FormulaC26H28F26O7S2
Molecular Weight1010.58 g/mol
Exact Mass1010.09
IUPAC Name1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol
SMILESO=S(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)COCCOCCOCC(O)CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H28F26O7S2/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)1-7-60(55)11-13(53)9-58-5-3-57-4-6-59-10-14(54)12-61(56)8-2-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h13-14,53-54H,1-12H2
InChIKeyNSRVVDDNTJEABP-UHFFFAOYSA-N
XLogP7.51
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.58
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol?
The IUPAC name of 1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol (CID 11468798) is 1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol.
What is the SMILES notation for 1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol?
The canonical SMILES for 1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol is O=S(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)COCCOCCOCC(O)CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol?
The InChIKey is NSRVVDDNTJEABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F26O7S2/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)1-7-60(55)11-13(53)9-58-5-3-57-4-6-59-10-14(54)12-61(56)8-2-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h13-14,53-54H,1-12H2.
What are the key properties of 1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol?
1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol has a molecular weight of 1010.58 g/mol, XLogP of 7.51, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol is sourced from PubChem (CID 11468798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).