(4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium

C92H100O12S3 — CID 157158115

IUPAC(4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2.C=C(C)C(=O)OC1CCCC1.C=C(C)C(=O)OCCCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C33H33O4S.C27H27O4S.C20H17O2S.C9H14O2.3CH3/c1-23(2)30(34)37-33-20-24-17-25(21-33)19-32(18-24,22-33)31(35)36-26-13-15-29(16-14-26)38(27-9-5-3-6-10-27)28-11-7-4-8-12-28;1-21(2)27(29)30-20-10-9-15-26(28)31-22-16-18-25(19-17-22)32(23-11-5-3-6-12-23)24-13-7-4-8-14-24;1-16(21)22-17-12-14-20(15-13-17)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-7(2)9(10)11-8-5-3-4-6-8;;;/h3-16,24-25H,1,17-22H2,2H3;3-8,11-14,16-19H,1,9-10,15,20H2,2H3;2-15H,1H3;8H,1,3-6H2,2H3;3*1H3/q3*+1;;3*-1
InChIKeyAMAZDIIGXVDOLB-UHFFFAOYSA-N
MW1494.00 g/mol
LogP21.23
Rot. Bonds23

About (4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium

(4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium (PubChem CID 157158115) has the molecular formula C92H100O12S3 and a molecular weight of 1494.00 g/mol. Its IUPAC name is (4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name(4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium
PubChem CID157158115
Molecular FormulaC92H100O12S3
Molecular Weight1494.00 g/mol
Exact Mass1492.64
IUPAC Name(4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2.C=C(C)C(=O)OC1CCCC1.C=C(C)C(=O)OCCCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C33H33O4S.C27H27O4S.C20H17O2S.C9H14O2.3CH3/c1-23(2)30(34)37-33-20-24-17-25(21-33)19-32(18-24,22-33)31(35)36-26-13-15-29(16-14-26)38(27-9-5-3-6-10-27)28-11-7-4-8-12-28;1-21(2)27(29)30-20-10-9-15-26(28)31-22-16-18-25(19-17-22)32(23-11-5-3-6-12-23)24-13-7-4-8-14-24;1-16(21)22-17-12-14-20(15-13-17)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-7(2)9(10)11-8-5-3-4-6-8;;;/h3-16,24-25H,1,17-22H2,2H3;3-8,11-14,16-19H,1,9-10,15,20H2,2H3;2-15H,1H3;8H,1,3-6H2,2H3;3*1H3/q3*+1;;3*-1
InChIKeyAMAZDIIGXVDOLB-UHFFFAOYSA-N
XLogP21.23
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.00
LogP ≤ 521.23
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium?
The IUPAC name of (4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium (CID 157158115) is (4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for (4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium?
The canonical SMILES for (4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2.C=C(C)C(=O)OC1CCCC1.C=C(C)C(=O)OCCCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[CH3-].[CH3-].[CH3-].
What is the InChIKey of (4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium?
The InChIKey is AMAZDIIGXVDOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33O4S.C27H27O4S.C20H17O2S.C9H14O2.3CH3/c1-23(2)30(34)37-33-20-24-17-25(21-33)19-32(18-24,22-33)31(35)36-26-13-15-29(16-14-26)38(27-9-5-3-6-10-27)28-11-7-4-8-12-28;1-21(2)27(29)30-20-10-9-15-26(28)31-22-16-18-25(19-17-22)32(23-11-5-3-6-12-23)24-13-7-4-8-14-24;1-16(21)22-17-12-14-20(15-13-17)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-7(2)9(10)11-8-5-3-4-6-8;;;/h3-16,24-25H,1,17-22H2,2H3;3-8,11-14,16-19H,1,9-10,15,20H2,2H3;2-15H,1H3;8H,1,3-6H2,2H3;3*1H3/q3*+1;;3*-1.
What are the key properties of (4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium?
(4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium has a molecular weight of 1494.00 g/mol, XLogP of 21.23, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 157158115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).