[3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate

C37H44F24O12S4 — CID 177431576

IUPAC[3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate
SMILESO=C(CSCCCC(O)(C(F)(F)F)C(F)(F)F)OCC(COC(=O)CSCCCC(O)(C(F)(F)F)C(F)(F)F)(COC(=O)CSCCCC(O)(C(F)(F)F)C(F)(F)F)COC(=O)CSCCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C37H44F24O12S4/c38-30(39,40)26(66,31(41,42)43)5-1-9-74-13-21(62)70-17-25(18-71-22(63)14-75-10-2-6-27(67,32(44,45)46)33(47,48)49,19-72-23(64)15-76-11-3-7-28(68,34(50,51)52)35(53,54)55)20-73-24(65)16-77-12-4-8-29(69,36(56,57)58)37(59,60)61/h66-69H,1-20H2
InChIKeyHZEGONAPCPYYBL-UHFFFAOYSA-N
MW1264.97 g/mol
LogP9.62
Rot. Bonds32

About [3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate

[3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate (PubChem CID 177431576) has the molecular formula C37H44F24O12S4 and a molecular weight of 1264.97 g/mol. Its IUPAC name is [3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate.

Molecular Properties

Compound Name[3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate
PubChem CID177431576
Molecular FormulaC37H44F24O12S4
Molecular Weight1264.97 g/mol
Exact Mass1264.13
IUPAC Name[3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate
SMILESO=C(CSCCCC(O)(C(F)(F)F)C(F)(F)F)OCC(COC(=O)CSCCCC(O)(C(F)(F)F)C(F)(F)F)(COC(=O)CSCCCC(O)(C(F)(F)F)C(F)(F)F)COC(=O)CSCCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C37H44F24O12S4/c38-30(39,40)26(66,31(41,42)43)5-1-9-74-13-21(62)70-17-25(18-71-22(63)14-75-10-2-6-27(67,32(44,45)46)33(47,48)49,19-72-23(64)15-76-11-3-7-28(68,34(50,51)52)35(53,54)55)20-73-24(65)16-77-12-4-8-29(69,36(56,57)58)37(59,60)61/h66-69H,1-20H2
InChIKeyHZEGONAPCPYYBL-UHFFFAOYSA-N
XLogP9.62
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.97
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate with MolForge

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Related Compounds

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CID 123235290
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
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methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
CID 123894858
propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate
CID 123377359
2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 123308877
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458
ethyl 2-(7-fluoroheptylsulfanyl)acetate
CID 123512588
ethyl 2-(6-fluorohexylsulfanyl)acetate
CID 123471826
[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate
CID 166909873
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate
CID 23593436
tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
CID 123830469
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate?
The IUPAC name of [3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate (CID 177431576) is [3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate.
What is the SMILES notation for [3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate?
The canonical SMILES for [3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate is O=C(CSCCCC(O)(C(F)(F)F)C(F)(F)F)OCC(COC(=O)CSCCCC(O)(C(F)(F)F)C(F)(F)F)(COC(=O)CSCCCC(O)(C(F)(F)F)C(F)(F)F)COC(=O)CSCCCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate?
The InChIKey is HZEGONAPCPYYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F24O12S4/c38-30(39,40)26(66,31(41,42)43)5-1-9-74-13-21(62)70-17-25(18-71-22(63)14-75-10-2-6-27(67,32(44,45)46)33(47,48)49,19-72-23(64)15-76-11-3-7-28(68,34(50,51)52)35(53,54)55)20-73-24(65)16-77-12-4-8-29(69,36(56,57)58)37(59,60)61/h66-69H,1-20H2.
What are the key properties of [3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate?
[3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate has a molecular weight of 1264.97 g/mol, XLogP of 9.62, 32 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxy-2,2-bis[[2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetyl]oxymethyl]propyl] 2-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]sulfanylacetate is sourced from PubChem (CID 177431576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).