(2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium

C34H54F3O4S2+ — CID 18458485

IUPAC(2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(OS(=O)(=O)C(F)(F)F)c(Cc2ccccc2)c1.CC[SH2+]
InChIInChI=1S/C32H47F3O4S.C2H6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-38-30-23-24-31(39-40(36,37)32(33,34)35)29(27-30)26-28-21-18-17-19-22-28;1-2-3/h17-19,21-24,27H,2-16,20,25-26H2,1H3;3H,2H2,1H3/p+1
InChIKeyLBWJILBPCBYJBT-UHFFFAOYSA-O
MW647.93 g/mol
LogP10.16
Rot. Bonds22

About (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium

(2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium (PubChem CID 18458485) has the molecular formula C34H54F3O4S2+ and a molecular weight of 647.93 g/mol. Its IUPAC name is (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium.

Molecular Properties

Compound Name(2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium
PubChem CID18458485
Molecular FormulaC34H54F3O4S2+
Molecular Weight647.93 g/mol
Exact Mass647.34
IUPAC Name(2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(OS(=O)(=O)C(F)(F)F)c(Cc2ccccc2)c1.CC[SH2+]
InChIInChI=1S/C32H47F3O4S.C2H6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-38-30-23-24-31(39-40(36,37)32(33,34)35)29(27-30)26-28-21-18-17-19-22-28;1-2-3/h17-19,21-24,27H,2-16,20,25-26H2,1H3;3H,2H2,1H3/p+1
InChIKeyLBWJILBPCBYJBT-UHFFFAOYSA-O
XLogP10.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.93
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate
CID 18458495
2-benzyl-5-octoxyphenol
CID 143162484
[2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate
CID 87567544
[1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate
CID 22342190
(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
CID 162622791
1-(4-hexoxy-2-hydroxyphenyl)-2-phenylethanone
CID 4534112
[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate
CID 23238465
[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate
CID 118088046
1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
CID 86036913
2,5-didodecoxybenzoic acid
CID 168826367
(2-methyl-4-pentylphenyl) trifluoromethanesulfonate
CID 91185525
dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate
CID 19089339

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium?
The IUPAC name of (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium (CID 18458485) is (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium.
What is the SMILES notation for (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium?
The canonical SMILES for (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium is CCCCCCCCCCCCCCCCCCOc1ccc(OS(=O)(=O)C(F)(F)F)c(Cc2ccccc2)c1.CC[SH2+].
What is the InChIKey of (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium?
The InChIKey is LBWJILBPCBYJBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H47F3O4S.C2H6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-38-30-23-24-31(39-40(36,37)32(33,34)35)29(27-30)26-28-21-18-17-19-22-28;1-2-3/h17-19,21-24,27H,2-16,20,25-26H2,1H3;3H,2H2,1H3/p+1.
What are the key properties of (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium?
(2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium has a molecular weight of 647.93 g/mol, XLogP of 10.16, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium is sourced from PubChem (CID 18458485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).