2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium

C72H82F11N3O11S5 — CID 158413057

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium
SMILESCN1CCC(COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccc(CCN3CCCCC3)cc2)cc1
InChIInChI=1S/C25H28NOS.C25H28NS.C14H17F5O5S.C8H11F6NO5S2/c1-26-18-16-21(17-19-26)20-27-22-12-14-25(15-13-22)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-4-10-23(11-5-1)27(24-12-6-2-7-13-24)25-16-14-22(15-17-25)18-21-26-19-8-3-9-20-26;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h2-15,21H,16-20H2,1H3;1-2,4-7,10-17H,3,8-9,18-21H2;7-10H,1-6H2,(H,21,22,23);1-5H2,(H,18,19,20)/q2*+1;;/p-2
InChIKeyGZNWBFMEWKXRFD-UHFFFAOYSA-L
MW1534.77 g/mol
LogP15.30
Rot. Bonds21

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium (PubChem CID 158413057) has the molecular formula C72H82F11N3O11S5 and a molecular weight of 1534.77 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium
PubChem CID158413057
Molecular FormulaC72H82F11N3O11S5
Molecular Weight1534.77 g/mol
Exact Mass1533.44
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium
SMILESCN1CCC(COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccc(CCN3CCCCC3)cc2)cc1
InChIInChI=1S/C25H28NOS.C25H28NS.C14H17F5O5S.C8H11F6NO5S2/c1-26-18-16-21(17-19-26)20-27-22-12-14-25(15-13-22)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-4-10-23(11-5-1)27(24-12-6-2-7-13-24)25-16-14-22(15-17-25)18-21-26-19-8-3-9-20-26;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h2-15,21H,16-20H2,1H3;1-2,4-7,10-17H,3,8-9,18-21H2;7-10H,1-6H2,(H,21,22,23);1-5H2,(H,18,19,20)/q2*+1;;/p-2
InChIKeyGZNWBFMEWKXRFD-UHFFFAOYSA-L
XLogP15.30
TPSA193.79 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001534.77
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium (CID 158413057) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium is CN1CCC(COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccc(CCN3CCCCC3)cc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium?
The InChIKey is GZNWBFMEWKXRFD-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H28NOS.C25H28NS.C14H17F5O5S.C8H11F6NO5S2/c1-26-18-16-21(17-19-26)20-27-22-12-14-25(15-13-22)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-4-10-23(11-5-1)27(24-12-6-2-7-13-24)25-16-14-22(15-17-25)18-21-26-19-8-3-9-20-26;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h2-15,21H,16-20H2,1H3;1-2,4-7,10-17H,3,8-9,18-21H2;7-10H,1-6H2,(H,21,22,23);1-5H2,(H,18,19,20)/q2*+1;;/p-2.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium has a molecular weight of 1534.77 g/mol, XLogP of 15.30, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 158413057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).