[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium

C132H118O12S4+4 — CID 158621655

IUPAC[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc2ccccc2c1.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cccc2ccccc12.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C31H33O3S.2C31H25O3S.C27H23O3S.2C6H6/c32-30(31-20-23-17-24(21-31)19-25(18-23)22-31)34-16-15-33-26-11-13-29(14-12-26)35(27-7-3-1-4-8-27)28-9-5-2-6-10-28;32-31(30-17-9-11-24-10-7-8-16-29(24)30)34-23-22-33-25-18-20-28(21-19-25)35(26-12-3-1-4-13-26)27-14-5-2-6-15-27;32-31(26-16-15-24-9-7-8-10-25(24)23-26)34-22-21-33-27-17-19-30(20-18-27)35(28-11-3-1-4-12-28)29-13-5-2-6-14-29;28-27(22-10-4-1-5-11-22)30-21-20-29-23-16-18-26(19-17-23)31(24-12-6-2-7-13-24)25-14-8-3-9-15-25;2*1-2-4-6-5-3-1/h1-14,23-25H,15-22H2;1-21H,22-23H2;1-20,23H,21-22H2;1-19H,20-21H2;2*1-6H/q4*+1;;
InChIKeyHYBNOBIJCPUVAC-UHFFFAOYSA-N
MW2024.65 g/mol
LogP30.65
Rot. Bonds32

About [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium

[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 158621655) has the molecular formula C132H118O12S4+4 and a molecular weight of 2024.65 g/mol. Its IUPAC name is [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
PubChem CID158621655
Molecular FormulaC132H118O12S4+4
Molecular Weight2024.65 g/mol
Exact Mass2022.75
IUPAC Name[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc2ccccc2c1.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cccc2ccccc12.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C31H33O3S.2C31H25O3S.C27H23O3S.2C6H6/c32-30(31-20-23-17-24(21-31)19-25(18-23)22-31)34-16-15-33-26-11-13-29(14-12-26)35(27-7-3-1-4-8-27)28-9-5-2-6-10-28;32-31(30-17-9-11-24-10-7-8-16-29(24)30)34-23-22-33-25-18-20-28(21-19-25)35(26-12-3-1-4-13-26)27-14-5-2-6-15-27;32-31(26-16-15-24-9-7-8-10-25(24)23-26)34-22-21-33-27-17-19-30(20-18-27)35(28-11-3-1-4-12-28)29-13-5-2-6-14-29;28-27(22-10-4-1-5-11-22)30-21-20-29-23-16-18-26(19-17-23)31(24-12-6-2-7-13-24)25-14-8-3-9-15-25;2*1-2-4-6-5-3-1/h1-14,23-25H,15-22H2;1-21H,22-23H2;1-20,23H,21-22H2;1-19H,20-21H2;2*1-6H/q4*+1;;
InChIKeyHYBNOBIJCPUVAC-UHFFFAOYSA-N
XLogP30.65
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002024.65
LogP ≤ 530.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium with MolForge

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Related Compounds

bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
3-phenoxypropyl naphthalene-1-carboxylate
CID 71029614
[4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 154609833
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
CID 17151501
[phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate
CID 149344448
[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium
CID 171721905
butyl-ethyl-[2-(naphthalene-1-carbonyloxy)ethyl]-propylazanium;butyl-ethyl-[2-(naphthalene-2-carbonyloxy)ethyl]-propylazanium;ethyl-[2-(naphthalene-1-carbonyloxy)ethyl]-dipropylazanium;ethyl-[2-(naphthalene-2-carbonyloxy)ethyl]-dipropylazanium;triethyl-[2-(naphthalene-1-carbonyloxy)ethyl]azanium;trimethyl-[2-(naphthalene-1-carbonyloxy)ethyl]azanium
CID 161261398
2-(adamantane-1-carbonyloxy)ethyl-butyl-ethyl-propylazanium;2-(adamantane-1-carbonyloxy)ethyl-ethyl-dipropylazanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium
CID 159190252
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
2-(4-benzoyloxyphenyl)ethyl 6-benzoyloxynaphthalene-2-carboxylate
CID 142376943
2-phenoxyethyl 3-sulfanylbenzoate
CID 107018511

Frequently Asked Questions

What is the IUPAC name of [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium (CID 158621655) is [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium is O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc2ccccc2c1.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cccc2ccccc12.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is HYBNOBIJCPUVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33O3S.2C31H25O3S.C27H23O3S.2C6H6/c32-30(31-20-23-17-24(21-31)19-25(18-23)22-31)34-16-15-33-26-11-13-29(14-12-26)35(27-7-3-1-4-8-27)28-9-5-2-6-10-28;32-31(30-17-9-11-24-10-7-8-16-29(24)30)34-23-22-33-25-18-20-28(21-19-25)35(26-12-3-1-4-13-26)27-14-5-2-6-15-27;32-31(26-16-15-24-9-7-8-10-25(24)23-26)34-22-21-33-27-17-19-30(20-18-27)35(28-11-3-1-4-12-28)29-13-5-2-6-14-29;28-27(22-10-4-1-5-11-22)30-21-20-29-23-16-18-26(19-17-23)31(24-12-6-2-7-13-24)25-14-8-3-9-15-25;2*1-2-4-6-5-3-1/h1-14,23-25H,15-22H2;1-21H,22-23H2;1-20,23H,21-22H2;1-19H,20-21H2;2*1-6H/q4*+1;;.
What are the key properties of [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium?
[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 2024.65 g/mol, XLogP of 30.65, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 158621655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).