(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate

C31H53F3O5S2 — CID 20572306

IUPAC(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[S+](CCC)c1ccccc1C(=O)OCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H53O2S.CHF3O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-33(26-5-2)29-25-22-21-24-28(29)30(31)32-6-3;2-1(3,4)8(5,6)7/h21-22,24-25H,4-20,23,26-27H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyIEEFLEGLJIMRDT-UHFFFAOYSA-M
MW626.89 g/mol
LogP9.56
Rot. Bonds22

About (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate

(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate (PubChem CID 20572306) has the molecular formula C31H53F3O5S2 and a molecular weight of 626.89 g/mol. Its IUPAC name is (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate
PubChem CID20572306
Molecular FormulaC31H53F3O5S2
Molecular Weight626.89 g/mol
Exact Mass626.33
IUPAC Name(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[S+](CCC)c1ccccc1C(=O)OCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H53O2S.CHF3O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-33(26-5-2)29-25-22-21-24-28(29)30(31)32-6-3;2-1(3,4)8(5,6)7/h21-22,24-25H,4-20,23,26-27H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyIEEFLEGLJIMRDT-UHFFFAOYSA-M
XLogP9.56
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.89
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxycarbonylphenyl)-diethylsulfanium
CID 164747505
(2-ethoxycarbonylphenyl)-diphenylsulfanium
CID 164746764
calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305129
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
CID 101304976
calcium bis(3-(2-tetradecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305138
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid
CID 70257959
potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304934
potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101305059
calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305105

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate (CID 20572306) is (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate is CCCCCCCCCCCCCCCCCC[S+](CCC)c1ccccc1C(=O)OCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate?
The InChIKey is IEEFLEGLJIMRDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H53O2S.CHF3O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-33(26-5-2)29-25-22-21-24-28(29)30(31)32-6-3;2-1(3,4)8(5,6)7/h21-22,24-25H,4-20,23,26-27H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate?
(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate has a molecular weight of 626.89 g/mol, XLogP of 9.56, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 20572306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).