1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium

C100H101F9N2O16S8 — CID 157315553

IUPAC1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Cc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2C)c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H23OS.C18H15S.C17H18N2O4S2.C10H16O4S.C7H8O3S.C4HF9O3S/c2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-5-7-15(13(3)9-11)24(20,21)17(19-18)25(22,23)16-8-6-12(2)10-14(16)4;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-6-2-4-7(5-3-6)11(8,9)10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2*4-17H,1-3H3;1-15H;5-10H,1-4H3;7H,3-6H2,1-2H3,(H,12,13,14);2-5H,1H3,(H,8,9,10);(H,14,15,16)/q3*+1;;;;/p-3
InChIKeyBKMRJLQLFJUJLO-UHFFFAOYSA-K
MW2014.42 g/mol
LogP23.24
Rot. Bonds19

About 1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium

1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium (PubChem CID 157315553) has the molecular formula C100H101F9N2O16S8 and a molecular weight of 2014.42 g/mol. Its IUPAC name is 1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium
PubChem CID157315553
Molecular FormulaC100H101F9N2O16S8
Molecular Weight2014.42 g/mol
Exact Mass2012.48
IUPAC Name1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Cc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2C)c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H23OS.C18H15S.C17H18N2O4S2.C10H16O4S.C7H8O3S.C4HF9O3S/c2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-5-7-15(13(3)9-11)24(20,21)17(19-18)25(22,23)16-8-6-12(2)10-14(16)4;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-6-2-4-7(5-3-6)11(8,9)10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2*4-17H,1-3H3;1-15H;5-10H,1-4H3;7H,3-6H2,1-2H3,(H,12,13,14);2-5H,1H3,(H,8,9,10);(H,14,15,16)/q3*+1;;;;/p-3
InChIKeyBKMRJLQLFJUJLO-UHFFFAOYSA-K
XLogP23.24
TPSA311.81 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002014.42
LogP ≤ 523.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium (CID 157315553) is 1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Cc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2C)c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium?
The InChIKey is BKMRJLQLFJUJLO-UHFFFAOYSA-K. The full InChI is InChI=1S/2C22H23OS.C18H15S.C17H18N2O4S2.C10H16O4S.C7H8O3S.C4HF9O3S/c2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-5-7-15(13(3)9-11)24(20,21)17(19-18)25(22,23)16-8-6-12(2)10-14(16)4;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-6-2-4-7(5-3-6)11(8,9)10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2*4-17H,1-3H3;1-15H;5-10H,1-4H3;7H,3-6H2,1-2H3,(H,12,13,14);2-5H,1H3,(H,8,9,10);(H,14,15,16)/q3*+1;;;;/p-3.
What are the key properties of 1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium?
1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium has a molecular weight of 2014.42 g/mol, XLogP of 23.24, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 157315553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).