[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate

C39H52F18O2S2 — CID 58027751

IUPAC[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C39H52F18O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(58)59-31-27(2)23-28(25-60-21-19-32(40,41)34(44,45)36(48,49)38(52,53)54)24-29(31)26-61-22-20-33(42,43)35(46,47)37(50,51)39(55,56)57/h23-24H,3-22,25-26H2,1-2H3
InChIKeyUZWVLXOAIZVNCT-UHFFFAOYSA-N
MW958.94 g/mol
LogP16.34
Rot. Bonds31

About [2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate

[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate (PubChem CID 58027751) has the molecular formula C39H52F18O2S2 and a molecular weight of 958.94 g/mol. Its IUPAC name is [2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate.

Molecular Properties

Compound Name[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate
PubChem CID58027751
Molecular FormulaC39H52F18O2S2
Molecular Weight958.94 g/mol
Exact Mass958.31
IUPAC Name[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C39H52F18O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(58)59-31-27(2)23-28(25-60-21-19-32(40,41)34(44,45)36(48,49)38(52,53)54)24-29(31)26-61-22-20-33(42,43)35(46,47)37(50,51)39(55,56)57/h23-24H,3-22,25-26H2,1-2H3
InChIKeyUZWVLXOAIZVNCT-UHFFFAOYSA-N
XLogP16.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.94
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene
CID 89024571
[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate
CID 89024581
2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol
CID 58027799
bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate
CID 89024589
2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline
CID 143593643
2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol
CID 89120375
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 101068200
2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol
CID 58330185
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate?
The IUPAC name of [2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate (CID 58027751) is [2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate.
What is the SMILES notation for [2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate?
The canonical SMILES for [2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate?
The InChIKey is UZWVLXOAIZVNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F18O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(58)59-31-27(2)23-28(25-60-21-19-32(40,41)34(44,45)36(48,49)38(52,53)54)24-29(31)26-61-22-20-33(42,43)35(46,47)37(50,51)39(55,56)57/h23-24H,3-22,25-26H2,1-2H3.
What are the key properties of [2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate?
[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate has a molecular weight of 958.94 g/mol, XLogP of 16.34, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] octadecanoate is sourced from PubChem (CID 58027751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).