[4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium

C28H21O2S+ — CID 58372359

IUPAC[4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1=Cc2ccccc2C1
InChIInChI=1S/C28H21O2S/c29-28(23-19-21-9-7-8-10-22(21)20-23)30-24-15-17-27(18-16-24)31(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-19H,20H2/q+1
InChIKeyKUDJYJGAERUHSD-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.33
Rot. Bonds5

About [4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium

[4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium (PubChem CID 58372359) has the molecular formula C28H21O2S+ and a molecular weight of 421.54 g/mol. Its IUPAC name is [4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium
PubChem CID58372359
Molecular FormulaC28H21O2S+
Molecular Weight421.54 g/mol
Exact Mass421.13
IUPAC Name[4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1=Cc2ccccc2C1
InChIInChI=1S/C28H21O2S/c29-28(23-19-21-9-7-8-10-22(21)20-23)30-24-15-17-27(18-16-24)31(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-19H,20H2/q+1
InChIKeyKUDJYJGAERUHSD-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
CID 156684140
phenyl 1,4-dihydroquinoline-3-carboxylate
CID 154399679
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
N-propan-2-yl-1H-indene-2-carboxamide
CID 141124355
(4-methylphenyl) 6-methyl-3,4-dihydronaphthalene-2-carboxylate
CID 147597411
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium
CID 167388503
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
1H-inden-2-yl(pyrrolidin-1-yl)methanone
CID 166438542
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554

Frequently Asked Questions

What is the IUPAC name of [4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium (CID 58372359) is [4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium is O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1=Cc2ccccc2C1.
What is the InChIKey of [4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium?
The InChIKey is KUDJYJGAERUHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21O2S/c29-28(23-19-21-9-7-8-10-22(21)20-23)30-24-15-17-27(18-16-24)31(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-19H,20H2/q+1.
What are the key properties of [4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium?
[4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium has a molecular weight of 421.54 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-indene-2-carbonyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 58372359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).