2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium

C49H69NO8S2 — CID 162195895

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium
SMILESCCCCCCCCCCCC(=O)OCCN1CCOCC1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H35NO3.C18H15S.C13H20O5S/c1-2-3-4-5-6-7-8-9-10-11-18(20)22-17-14-19-12-15-21-16-13-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h2-17H2,1H3;1-15H;9-11H,1-8H2,(H,15,16,17)/q;+1;/p-1
InChIKeyZQXUWHDZHWJESH-UHFFFAOYSA-M
MW864.22 g/mol
LogP9.86
Rot. Bonds20

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium

2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium (PubChem CID 162195895) has the molecular formula C49H69NO8S2 and a molecular weight of 864.22 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium
PubChem CID162195895
Molecular FormulaC49H69NO8S2
Molecular Weight864.22 g/mol
Exact Mass863.45
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium
SMILESCCCCCCCCCCCC(=O)OCCN1CCOCC1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H35NO3.C18H15S.C13H20O5S/c1-2-3-4-5-6-7-8-9-10-11-18(20)22-17-14-19-12-15-21-16-13-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h2-17H2,1H3;1-15H;9-11H,1-8H2,(H,15,16,17)/q;+1;/p-1
InChIKeyZQXUWHDZHWJESH-UHFFFAOYSA-M
XLogP9.86
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.22
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-ylethyl octanoate
CID 23118480
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
tridecyl adamantane-1-carboxylate
CID 585445
2-morpholin-4-ylethyl adamantane-1-carboxylate;2-morpholin-4-ylethyl adamantane-2-carboxylate;2-morpholin-4-ylethyl 2-(2-adamantyl)acetate;2-morpholin-4-ylethyl bicyclo[2.2.1]heptane-2-carboxylate;2-morpholin-4-ylethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate;2-morpholin-4-ylethyl cyclohexanecarboxylate;2-morpholin-4-ylethyl 2-cyclohexylacetate;2-morpholin-4-ylethyl cyclopentanecarboxylate;2-morpholin-4-ylethyl 2-cyclopentylacetate;2-morpholin-4-ylethyl hexadecanoate
CID 161265013
6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium
CID 161020215
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
morpholin-4-ylmethyl hexadecanoate
CID 86303252
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
2-morpholin-4-ylethyl 2-phenylacetate
CID 797103
tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate;methanesulfonate;2-morpholin-4-ylethyl octadecanoate;triethylazanium
CID 158710053
butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)
CID 159975545
4-octanoyloxybutane-1-sulfonate
CID 140615813

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium (CID 162195895) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium is CCCCCCCCCCCC(=O)OCCN1CCOCC1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium?
The InChIKey is ZQXUWHDZHWJESH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H35NO3.C18H15S.C13H20O5S/c1-2-3-4-5-6-7-8-9-10-11-18(20)22-17-14-19-12-15-21-16-13-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h2-17H2,1H3;1-15H;9-11H,1-8H2,(H,15,16,17)/q;+1;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium?
2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium has a molecular weight of 864.22 g/mol, XLogP of 9.86, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium is sourced from PubChem (CID 162195895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).