1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene

C20H17ClO2S — CID 134927980

IUPAC1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene
SMILESOOC(CSc1ccccc1)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO2S/c21-18-13-11-17(12-14-18)20(23-22,16-7-3-1-4-8-16)15-24-19-9-5-2-6-10-19/h1-14,22H,15H2
InChIKeyWQCSYBOGHUKVSM-UHFFFAOYSA-N
MW356.87 g/mol
LogP5.87
Rot. Bonds6

About 1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene

1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene (PubChem CID 134927980) has the molecular formula C20H17ClO2S and a molecular weight of 356.87 g/mol. Its IUPAC name is 1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene
PubChem CID134927980
Molecular FormulaC20H17ClO2S
Molecular Weight356.87 g/mol
Exact Mass356.06
IUPAC Name1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene
SMILESOOC(CSc1ccccc1)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO2S/c21-18-13-11-17(12-14-18)20(23-22,16-7-3-1-4-8-16)15-24-19-9-5-2-6-10-19/h1-14,22H,15H2
InChIKeyWQCSYBOGHUKVSM-UHFFFAOYSA-N
XLogP5.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.87
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Chlorobenzyl)sulfinyl]-1,1-diphenyl-1-ethanol
CID 2765169
2-(Benzylsulfinyl)-1,1-bis(4-chlorophenyl)-1-ethanol
CID 2765180
1-(Benzylsulfonyl)-2-(4-chlorophenyl)-2-propanol
CID 3728084
(1S,2S)-2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanol
CID 16220330
(E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol
CID 135062247
Bis(4-chlorophenyl)-(1,3-dithian-2-yl)methanol
CID 101504483
2-[(4-Chlorophenyl)sulfanyl]-1,1-bis(4-fluorophenyl)-1-ethanol
CID 2767141
2-[(4-Chlorobenzyl)sulfanyl]-1,1-bis(4-fluorophenyl)-1-ethanol
CID 2767144
1,1-Bis(4-chlorophenyl)-2-[(4-fluorophenyl)sulfanyl]-1-ethanol
CID 2767153
2-[(4-Chlorophenyl)sulfinyl]-1,1-bis(4-fluorophenyl)-1-ethanol
CID 2767164
Bis(4-chlorophenyl)-(3-methylthiophen-2-yl)methanol
CID 56669321
2-[(4-Chlorophenyl)sulfanyl]-1,1-diphenyl-1-ethanol
CID 1480393

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene?
The IUPAC name of 1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene (CID 134927980) is 1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene.
What is the SMILES notation for 1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene?
The canonical SMILES for 1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene is OOC(CSc1ccccc1)(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene?
The InChIKey is WQCSYBOGHUKVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO2S/c21-18-13-11-17(12-14-18)20(23-22,16-7-3-1-4-8-16)15-24-19-9-5-2-6-10-19/h1-14,22H,15H2.
What are the key properties of 1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene?
1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene has a molecular weight of 356.87 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene is sourced from PubChem (CID 134927980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).