[3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium

C87H98F6NO14S5+ — CID 158293469

IUPAC[3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium
SMILESCOc1cccc([S+](c2cccc(CO)c2)c2cccc(OC)c2)c1.O=C(OCC12CC3CC(CC(C3)C1)C2)C1CCCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)C1.O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H36F4O4S.C21H21O3S.C18H27F2NO7S2.C18H15S/c31-24-26(33)30(39(35,36)37)27(34)25(32)29(24)38-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20;1-23-17-7-4-10-20(13-17)25(19-9-3-6-16(12-19)15-22)21-11-5-8-18(14-21)24-2;19-18(20,30(25,26)27)29(23,24)21-3-1-2-15(10-21)16(22)28-11-17-7-12-4-13(8-17)6-14(5-12)9-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-20H,1-15H2,(H,35,36,37);3-14,22H,15H2,1-2H3;12-15H,1-11H2,(H,25,26,27);1-15H/q;+1;;+1/p-1
InChIKeyGLQBNFHPQJKYBM-UHFFFAOYSA-M
MW1656.06 g/mol
LogP20.38
Rot. Bonds21

About [3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium

[3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium (PubChem CID 158293469) has the molecular formula C87H98F6NO14S5+ and a molecular weight of 1656.06 g/mol. Its IUPAC name is [3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name[3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium
PubChem CID158293469
Molecular FormulaC87H98F6NO14S5+
Molecular Weight1656.06 g/mol
Exact Mass1654.55
IUPAC Name[3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium
SMILESCOc1cccc([S+](c2cccc(CO)c2)c2cccc(OC)c2)c1.O=C(OCC12CC3CC(CC(C3)C1)C2)C1CCCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)C1.O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H36F4O4S.C21H21O3S.C18H27F2NO7S2.C18H15S/c31-24-26(33)30(39(35,36)37)27(34)25(32)29(24)38-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20;1-23-17-7-4-10-20(13-17)25(19-9-3-6-16(12-19)15-22)21-11-5-8-18(14-21)24-2;19-18(20,30(25,26)27)29(23,24)21-3-1-2-15(10-21)16(22)28-11-17-7-12-4-13(8-17)6-14(5-12)9-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-20H,1-15H2,(H,35,36,37);3-14,22H,15H2,1-2H3;12-15H,1-11H2,(H,25,26,27);1-15H/q;+1;;+1/p-1
InChIKeyGLQBNFHPQJKYBM-UHFFFAOYSA-M
XLogP20.38
TPSA223.17 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001656.06
LogP ≤ 520.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium?
The IUPAC name of [3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium (CID 158293469) is [3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium.
What is the SMILES notation for [3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium?
The canonical SMILES for [3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium is COc1cccc([S+](c2cccc(CO)c2)c2cccc(OC)c2)c1.O=C(OCC12CC3CC(CC(C3)C1)C2)C1CCCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)C1.O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium?
The InChIKey is GLQBNFHPQJKYBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36F4O4S.C21H21O3S.C18H27F2NO7S2.C18H15S/c31-24-26(33)30(39(35,36)37)27(34)25(32)29(24)38-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20;1-23-17-7-4-10-20(13-17)25(19-9-3-6-16(12-19)15-22)21-11-5-8-18(14-21)24-2;19-18(20,30(25,26)27)29(23,24)21-3-1-2-15(10-21)16(22)28-11-17-7-12-4-13(8-17)6-14(5-12)9-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-20H,1-15H2,(H,35,36,37);3-14,22H,15H2,1-2H3;12-15H,1-11H2,(H,25,26,27);1-15H/q;+1;;+1/p-1.
What are the key properties of [3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium?
[3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium has a molecular weight of 1656.06 g/mol, XLogP of 20.38, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantylmethoxycarbonyl)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate;triphenylsulfanium is sourced from PubChem (CID 158293469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).