[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium

C23H22ClO2S+ — CID 88582118

IUPAC[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium
SMILESCC(COC(=O)CCl)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22ClO2S/c1-18(17-26-23(25)16-24)19-12-14-22(15-13-19)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3/q+1
InChIKeyGKZXHRVSRXHDCM-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.67
Rot. Bonds7

About [4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium

[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium (PubChem CID 88582118) has the molecular formula C23H22ClO2S+ and a molecular weight of 397.95 g/mol. Its IUPAC name is [4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium
PubChem CID88582118
Molecular FormulaC23H22ClO2S+
Molecular Weight397.95 g/mol
Exact Mass397.10
IUPAC Name[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium
SMILESCC(COC(=O)CCl)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22ClO2S/c1-18(17-26-23(25)16-24)19-12-14-22(15-13-19)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3/q+1
InChIKeyGKZXHRVSRXHDCM-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium (CID 88582118) is [4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium is CC(COC(=O)CCl)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium?
The InChIKey is GKZXHRVSRXHDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClO2S/c1-18(17-26-23(25)16-24)19-12-14-22(15-13-19)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3/q+1.
What are the key properties of [4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium?
[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium has a molecular weight of 397.95 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 88582118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).