sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate

C32H50F3O4S2+ — CID 18458495

IUPACsulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(OS(=O)(=O)C(F)(F)F)c(Cc2ccccc2)c1.[SH3+]
InChIInChI=1S/C32H47F3O4S.H2S/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;/h17-19,21-24,27H,2-16,20,25-26H2,1H3;1H2/p+1
InChIKeyAEJGLBYVIRVVTN-UHFFFAOYSA-O
MW619.88 g/mol
LogP9.34
Rot. Bonds22

About sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate

sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate (PubChem CID 18458495) has the molecular formula C32H50F3O4S2+ and a molecular weight of 619.88 g/mol. Its IUPAC name is sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Namesulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate
PubChem CID18458495
Molecular FormulaC32H50F3O4S2+
Molecular Weight619.88 g/mol
Exact Mass619.31
IUPAC Namesulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(OS(=O)(=O)C(F)(F)F)c(Cc2ccccc2)c1.[SH3+]
InChIInChI=1S/C32H47F3O4S.H2S/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;/h17-19,21-24,27H,2-16,20,25-26H2,1H3;1H2/p+1
InChIKeyAEJGLBYVIRVVTN-UHFFFAOYSA-O
XLogP9.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.88
LogP ≤ 59.34
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

(2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium
CID 18458485
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 sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate (CID 18458495) is sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate is CCCCCCCCCCCCCCCCCCOc1ccc(OS(=O)(=O)C(F)(F)F)c(Cc2ccccc2)c1.[SH3+].
What is the InChIKey of sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate?
The InChIKey is AEJGLBYVIRVVTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H47F3O4S.H2S/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;/h17-19,21-24,27H,2-16,20,25-26H2,1H3;1H2/p+1.
What are the key properties of sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate?
sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate has a molecular weight of 619.88 g/mol, XLogP of 9.34, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 18458495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).