2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium)

C145H131F6O30S12+3 — CID 160899255

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium)
SMILESCCCCCC(=O)OCC(F)(F)S(=O)(=O)O.O=C(CS(=O)(=O)[O-])Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC1C2.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C20H16O5S2.3C18H15S.C13H10F2O5S.C10H14F2O5S.C8H14F2O5S/c3*21-20(15-27(22,23)24)25-16-11-13-19(14-12-16)26(17-7-3-1-4-8-17)18-9-5-2-6-10-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)8-20-12(16)11-7-3-5-9-4-1-2-6-10(9)11;11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6;1-2-3-4-5-7(11)15-6-8(9,10)16(12,13)14/h3*1-14H,15H2;3*1-15H;1-7H,8H2,(H,17,18,19);6-8H,1-5H2,(H,14,15,16);2-6H2,1H3,(H,12,13,14)/q;;;3*+1;;;
InChIKeySPGXRPKAXADCJL-UHFFFAOYSA-N
MW2852.40 g/mol
LogP29.56
Rot. Bonds42

About 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium)

2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium) (PubChem CID 160899255) has the molecular formula C145H131F6O30S12+3 and a molecular weight of 2852.40 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium).

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium)
PubChem CID160899255
Molecular FormulaC145H131F6O30S12+3
Molecular Weight2852.40 g/mol
Exact Mass2849.53
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium)
SMILESCCCCCC(=O)OCC(F)(F)S(=O)(=O)O.O=C(CS(=O)(=O)[O-])Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC1C2.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C20H16O5S2.3C18H15S.C13H10F2O5S.C10H14F2O5S.C8H14F2O5S/c3*21-20(15-27(22,23)24)25-16-11-13-19(14-12-16)26(17-7-3-1-4-8-17)18-9-5-2-6-10-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)8-20-12(16)11-7-3-5-9-4-1-2-6-10(9)11;11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6;1-2-3-4-5-7(11)15-6-8(9,10)16(12,13)14/h3*1-14H,15H2;3*1-15H;1-7H,8H2,(H,17,18,19);6-8H,1-5H2,(H,14,15,16);2-6H2,1H3,(H,12,13,14)/q;;;3*+1;;;
InChIKeySPGXRPKAXADCJL-UHFFFAOYSA-N
XLogP29.56
TPSA492.51 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002852.40
LogP ≤ 529.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium) with MolForge

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Related Compounds

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[4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate
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CID 140157097
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Benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane
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2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)
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2-[4-(4-Diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate
CID 157154254
Bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
CID 157203090

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium)?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium) (CID 160899255) is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium).
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium)?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium) is CCCCCC(=O)OCC(F)(F)S(=O)(=O)O.O=C(CS(=O)(=O)[O-])Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC1C2.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium)?
The InChIKey is SPGXRPKAXADCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H16O5S2.3C18H15S.C13H10F2O5S.C10H14F2O5S.C8H14F2O5S/c3*21-20(15-27(22,23)24)25-16-11-13-19(14-12-16)26(17-7-3-1-4-8-17)18-9-5-2-6-10-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)8-20-12(16)11-7-3-5-9-4-1-2-6-10(9)11;11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6;1-2-3-4-5-7(11)15-6-8(9,10)16(12,13)14/h3*1-14H,15H2;3*1-15H;1-7H,8H2,(H,17,18,19);6-8H,1-5H2,(H,14,15,16);2-6H2,1H3,(H,12,13,14)/q;;;3*+1;;;.
What are the key properties of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium)?
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium) has a molecular weight of 2852.40 g/mol, XLogP of 29.56, 42 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-hexanoyloxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;tris(2-(4-diphenylsulfoniophenoxy)-2-oxoethanesulfonate);tris(triphenylsulfanium) is sourced from PubChem (CID 160899255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).