bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C56H70F10O15S4 — CID 157424003

IUPACbis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESC[S+](C)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C18H23F5O7S.C12H15OS.C8H11S/c2*19-17(20,21)16(18(22,23)31(26,27)28)30-15(25)13-10-7-6-9(8-10)12(13)14(24)29-11-4-2-1-3-5-11;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-9(2)8-6-4-3-5-7-8/h2*9-13,16H,1-8H2,(H,26,27,28);1-3,6-7H,4-5,8-10H2;3-7H,1-2H3/q;;2*+1/p-2
InChIKeyBPTAIYDTOYYKPA-UHFFFAOYSA-L
MW1301.41 g/mol
LogP10.48
Rot. Bonds16

About bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 157424003) has the molecular formula C56H70F10O15S4 and a molecular weight of 1301.41 g/mol. Its IUPAC name is bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Namebis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID157424003
Molecular FormulaC56H70F10O15S4
Molecular Weight1301.41 g/mol
Exact Mass1300.34
IUPAC Namebis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESC[S+](C)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C18H23F5O7S.C12H15OS.C8H11S/c2*19-17(20,21)16(18(22,23)31(26,27)28)30-15(25)13-10-7-6-9(8-10)12(13)14(24)29-11-4-2-1-3-5-11;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-9(2)8-6-4-3-5-7-8/h2*9-13,16H,1-8H2,(H,26,27,28);1-3,6-7H,4-5,8-10H2;3-7H,1-2H3/q;;2*+1/p-2
InChIKeyBPTAIYDTOYYKPA-UHFFFAOYSA-L
XLogP10.48
TPSA236.67 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.41
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 157424003) is bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is C[S+](C)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is BPTAIYDTOYYKPA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H23F5O7S.C12H15OS.C8H11S/c2*19-17(20,21)16(18(22,23)31(26,27)28)30-15(25)13-10-7-6-9(8-10)12(13)14(24)29-11-4-2-1-3-5-11;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-9(2)8-6-4-3-5-7-8/h2*9-13,16H,1-8H2,(H,26,27,28);1-3,6-7H,4-5,8-10H2;3-7H,1-2H3/q;;2*+1/p-2.
What are the key properties of bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 1301.41 g/mol, XLogP of 10.48, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 157424003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).