[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium

C80H84O12S2 — CID 158085403

IUPAC[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium
SMILESCCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)c1c([O-])cccc1O.O=C(O)c1cc(O)c2ccccc2c1[O-]
InChIInChI=1S/C31H33O2S.C31H39O2S.C11H8O4.C7H6O4/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9;8-4-2-1-3-5(9)6(4)7(10)11/h3-14,23-25H,15-20H2,1-2H3;11-16,18-21,23-24H,4-10,17,22H2,1-3H3;1-5,12-13H,(H,14,15);1-3,8-9H,(H,10,11)/q2*+1;;/p-2
InChIKeyFNLKDDXPCLPHGX-UHFFFAOYSA-L
MW1301.67 g/mol
LogP17.84
Rot. Bonds20

About [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium

[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium (PubChem CID 158085403) has the molecular formula C80H84O12S2 and a molecular weight of 1301.67 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium
PubChem CID158085403
Molecular FormulaC80H84O12S2
Molecular Weight1301.67 g/mol
Exact Mass1300.54
IUPAC Name[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium
SMILESCCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)c1c([O-])cccc1O.O=C(O)c1cc(O)c2ccccc2c1[O-]
InChIInChI=1S/C31H33O2S.C31H39O2S.C11H8O4.C7H6O4/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9;8-4-2-1-3-5(9)6(4)7(10)11/h3-14,23-25H,15-20H2,1-2H3;11-16,18-21,23-24H,4-10,17,22H2,1-3H3;1-5,12-13H,(H,14,15);1-3,8-9H,(H,10,11)/q2*+1;;/p-2
InChIKeyFNLKDDXPCLPHGX-UHFFFAOYSA-L
XLogP17.84
TPSA213.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.67
LogP ≤ 517.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium with MolForge

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Related Compounds

(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 158522075
[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59435129
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid
CID 168826246
2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium
CID 162195895
3-dodecanoyloxyphthalic acid
CID 139623871
(2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate
CID 142235727
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium?
The IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium (CID 158085403) is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium.
What is the SMILES notation for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium?
The canonical SMILES for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium is CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)c1c([O-])cccc1O.O=C(O)c1cc(O)c2ccccc2c1[O-].
What is the InChIKey of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium?
The InChIKey is FNLKDDXPCLPHGX-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H33O2S.C31H39O2S.C11H8O4.C7H6O4/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9;8-4-2-1-3-5(9)6(4)7(10)11/h3-14,23-25H,15-20H2,1-2H3;11-16,18-21,23-24H,4-10,17,22H2,1-3H3;1-5,12-13H,(H,14,15);1-3,8-9H,(H,10,11)/q2*+1;;/p-2.
What are the key properties of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium?
[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium has a molecular weight of 1301.67 g/mol, XLogP of 17.84, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 158085403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).