[4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium

C27H27O4S+ — CID 164747702

IUPAC[4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium
SMILESCOC(=O)c1cccc([S+](c2ccccc2)c2ccc(OC(=O)C3CCCCC3)cc2)c1
InChIInChI=1S/C27H27O4S/c1-30-26(28)21-11-8-14-25(19-21)32(23-12-6-3-7-13-23)24-17-15-22(16-18-24)31-27(29)20-9-4-2-5-10-20/h3,6-8,11-20H,2,4-5,9-10H2,1H3/q+1
InChIKeyPAJKAWHXBKVCCN-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.05
Rot. Bonds6

About [4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium

[4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium (PubChem CID 164747702) has the molecular formula C27H27O4S+ and a molecular weight of 447.58 g/mol. Its IUPAC name is [4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium.

Molecular Properties

Compound Name[4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium
PubChem CID164747702
Molecular FormulaC27H27O4S+
Molecular Weight447.58 g/mol
Exact Mass447.16
IUPAC Name[4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium
SMILESCOC(=O)c1cccc([S+](c2ccccc2)c2ccc(OC(=O)C3CCCCC3)cc2)c1
InChIInChI=1S/C27H27O4S/c1-30-26(28)21-11-8-14-25(19-21)32(23-12-6-3-7-13-23)24-17-15-22(16-18-24)31-27(29)20-9-4-2-5-10-20/h3,6-8,11-20H,2,4-5,9-10H2,1H3/q+1
InChIKeyPAJKAWHXBKVCCN-UHFFFAOYSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(cyclohexanecarbonyloxy)phenyl]-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 164747326
[4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium
CID 160996231
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
hydron;phenyl cycloheptanecarboxylate
CID 174768034
(3-acetylphenyl) cyclohexanecarboxylate
CID 86975498
(4-benzamidophenyl) cyclopentanecarboxylate
CID 26191011
(4-phenylphenyl) 4-(cyclohexanecarbonyloxy)benzoate
CID 20724345
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium?
The IUPAC name of [4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium (CID 164747702) is [4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium.
What is the SMILES notation for [4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium?
The canonical SMILES for [4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium is COC(=O)c1cccc([S+](c2ccccc2)c2ccc(OC(=O)C3CCCCC3)cc2)c1.
What is the InChIKey of [4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium?
The InChIKey is PAJKAWHXBKVCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27O4S/c1-30-26(28)21-11-8-14-25(19-21)32(23-12-6-3-7-13-23)24-17-15-22(16-18-24)31-27(29)20-9-4-2-5-10-20/h3,6-8,11-20H,2,4-5,9-10H2,1H3/q+1.
What are the key properties of [4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium?
[4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium has a molecular weight of 447.58 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium is sourced from PubChem (CID 164747702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).