1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine

C27H39F11O9S — CID 91487338

IUPAC1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)F.FF
InChIInChI=1S/C27H39F9O9S.F2/c1-7-24(5,22(41)43-9-8-17(27(34,35)36)25(30,31)26(32,33)20(28)29)14-23(3,4)21(40)45-11-16(37)10-44-18(38)13-46-12-15(2)19(39)42-6;1-2/h15-17,20,37H,7-14H2,1-6H3;
InChIKeyCKBRQXCMMQNAMN-UHFFFAOYSA-N
MW748.64 g/mol
LogP6.30
Rot. Bonds20

About 1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine

1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine (PubChem CID 91487338) has the molecular formula C27H39F11O9S and a molecular weight of 748.64 g/mol. Its IUPAC name is 1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine.

Molecular Properties

Compound Name1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine
PubChem CID91487338
Molecular FormulaC27H39F11O9S
Molecular Weight748.64 g/mol
Exact Mass748.21
IUPAC Name1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)F.FF
InChIInChI=1S/C27H39F9O9S.F2/c1-7-24(5,22(41)43-9-8-17(27(34,35)36)25(30,31)26(32,33)20(28)29)14-23(3,4)21(40)45-11-16(37)10-44-18(38)13-46-12-15(2)19(39)42-6;1-2/h15-17,20,37H,7-14H2,1-6H3;
InChIKeyCKBRQXCMMQNAMN-UHFFFAOYSA-N
XLogP6.30
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.64
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine with MolForge

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Related Compounds

1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 18721158
5-Butoxy-4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,2,4-trimethylhexanoyl]oxymethylsulfanylmethyl]-2,2,4-trimethyl-5-oxopentanoic acid
CID 53666476
1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 57857918
1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 57857919
1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 57857921
1-O-(3,3,4,4,5,5,5-heptafluoropentyl) 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58445548
1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 58445549
1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59853278
1-O-[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 89397505
1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 89397506
1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine
CID 90706361
[4,4,5,5,6,6,7,7,8,8-Decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine
CID 90715642

Frequently Asked Questions

What is the IUPAC name of 1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine?
The IUPAC name of 1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine (CID 91487338) is 1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine.
What is the SMILES notation for 1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine?
The canonical SMILES for 1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine is CCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)F.FF.
What is the InChIKey of 1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine?
The InChIKey is CKBRQXCMMQNAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F9O9S.F2/c1-7-24(5,22(41)43-9-8-17(27(34,35)36)25(30,31)26(32,33)20(28)29)14-23(3,4)21(40)45-11-16(37)10-44-18(38)13-46-12-15(2)19(39)42-6;1-2/h15-17,20,37H,7-14H2,1-6H3;.
What are the key properties of 1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine?
1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine has a molecular weight of 748.64 g/mol, XLogP of 6.30, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine is sourced from PubChem (CID 91487338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).