2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium)

C171H183F14IO30S11 — CID 157130081

IUPAC2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium)
SMILESCCC(F)(F)CS(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CCCCC1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CCCCC1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CCCCC1.O=C(OC12CC3CC(CC(C3)C1)C2)C(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC1CCCCC1)C1C2CC(C1C(=O)OC1CCCCC1)C(S(=O)(=O)[O-])C2.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H32O7S.5C18H15S.C14H19F3O5S.C12H10I.3C10H15F3O5S.C4H8F2O3S/c22-20(27-14-7-3-1-4-8-14)18-13-11-16(17(12-13)29(24,25)26)19(18)21(23)28-15-9-5-2-6-10-15;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)11(7-23(19,20)21)12(18)22-13-4-8-1-9(5-13)3-10(2-8)6-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3*11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7;1-2-4(5,6)3-10(7,8)9/h13-19H,1-12H2,(H,24,25,26);5*1-15H;8-11H,1-7H2,(H,19,20,21);1-10H;3*7-8H,1-6H2,(H,15,16,17);2-3H2,1H3,(H,7,8,9)/q;5*+1;;+1;;;;/p-6
InChIKeyAIYSPARNHFDBDM-UHFFFAOYSA-H
MW3463.93 g/mol
LogP34.21
Rot. Bonds41

About 2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium)

2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium) (PubChem CID 157130081) has the molecular formula C171H183F14IO30S11 and a molecular weight of 3463.93 g/mol. Its IUPAC name is 2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium)
PubChem CID157130081
Molecular FormulaC171H183F14IO30S11
Molecular Weight3463.93 g/mol
Exact Mass3460.85
IUPAC Name2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium)
SMILESCCC(F)(F)CS(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CCCCC1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CCCCC1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CCCCC1.O=C(OC12CC3CC(CC(C3)C1)C2)C(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC1CCCCC1)C1C2CC(C1C(=O)OC1CCCCC1)C(S(=O)(=O)[O-])C2.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H32O7S.5C18H15S.C14H19F3O5S.C12H10I.3C10H15F3O5S.C4H8F2O3S/c22-20(27-14-7-3-1-4-8-14)18-13-11-16(17(12-13)29(24,25)26)19(18)21(23)28-15-9-5-2-6-10-15;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)11(7-23(19,20)21)12(18)22-13-4-8-1-9(5-13)3-10(2-8)6-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3*11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7;1-2-4(5,6)3-10(7,8)9/h13-19H,1-12H2,(H,24,25,26);5*1-15H;8-11H,1-7H2,(H,19,20,21);1-10H;3*7-8H,1-6H2,(H,15,16,17);2-3H2,1H3,(H,7,8,9)/q;5*+1;;+1;;;;/p-6
InChIKeyAIYSPARNHFDBDM-UHFFFAOYSA-H
XLogP34.21
TPSA501.00 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds41
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003463.93
LogP ≤ 534.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium)?
The IUPAC name of 2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium) (CID 157130081) is 2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium).
What is the SMILES notation for 2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium)?
The canonical SMILES for 2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium) is CCC(F)(F)CS(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CCCCC1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CCCCC1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1CCCCC1.O=C(OC12CC3CC(CC(C3)C1)C2)C(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC1CCCCC1)C1C2CC(C1C(=O)OC1CCCCC1)C(S(=O)(=O)[O-])C2.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium)?
The InChIKey is AIYSPARNHFDBDM-UHFFFAOYSA-H. The full InChI is InChI=1S/C21H32O7S.5C18H15S.C14H19F3O5S.C12H10I.3C10H15F3O5S.C4H8F2O3S/c22-20(27-14-7-3-1-4-8-14)18-13-11-16(17(12-13)29(24,25)26)19(18)21(23)28-15-9-5-2-6-10-15;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)11(7-23(19,20)21)12(18)22-13-4-8-1-9(5-13)3-10(2-8)6-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3*11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7;1-2-4(5,6)3-10(7,8)9/h13-19H,1-12H2,(H,24,25,26);5*1-15H;8-11H,1-7H2,(H,19,20,21);1-10H;3*7-8H,1-6H2,(H,15,16,17);2-3H2,1H3,(H,7,8,9)/q;5*+1;;+1;;;;/p-6.
What are the key properties of 2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium)?
2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium) has a molecular weight of 3463.93 g/mol, XLogP of 34.21, 41 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;tris(2-(cyclohexanecarbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);2,2-difluorobutane-1-sulfonate;diphenyliodanium;pentakis(triphenylsulfanium) is sourced from PubChem (CID 157130081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).