3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane

C38H39Cl5N2O7S2 — CID 158259950

IUPAC3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane
SMILESCC(OCc1ccccc1)c1cnc(OS(C)=O)c(Cl)c1.CSc1ncc(C(C)OCc2ccccc2)cc1Cl.ClCCl.O=C(OO)c1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO3S.C15H16ClNOS.C7H5ClO3.CH2Cl2/c1-11(19-10-12-6-4-3-5-7-12)13-8-14(16)15(17-9-13)20-21(2)18;1-11(18-10-12-6-4-3-5-7-12)13-8-14(16)15(19-2)17-9-13;8-6-3-1-2-5(4-6)7(9)11-10;2-1-3/h3-9,11H,10H2,1-2H3;3-9,11H,10H2,1-2H3;1-4,10H;1H2
InChIKeyGHTJPWQRFVVZEY-UHFFFAOYSA-N
MW877.14 g/mol
LogP11.81
Rot. Bonds12

About 3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane

3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane (PubChem CID 158259950) has the molecular formula C38H39Cl5N2O7S2 and a molecular weight of 877.14 g/mol. Its IUPAC name is 3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane.

Molecular Properties

Compound Name3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane
PubChem CID158259950
Molecular FormulaC38H39Cl5N2O7S2
Molecular Weight877.14 g/mol
Exact Mass874.06
IUPAC Name3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane
SMILESCC(OCc1ccccc1)c1cnc(OS(C)=O)c(Cl)c1.CSc1ncc(C(C)OCc2ccccc2)cc1Cl.ClCCl.O=C(OO)c1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO3S.C15H16ClNOS.C7H5ClO3.CH2Cl2/c1-11(19-10-12-6-4-3-5-7-12)13-8-14(16)15(17-9-13)20-21(2)18;1-11(18-10-12-6-4-3-5-7-12)13-8-14(16)15(19-2)17-9-13;8-6-3-1-2-5(4-6)7(9)11-10;2-1-3/h3-9,11H,10H2,1-2H3;3-9,11H,10H2,1-2H3;1-4,10H;1H2
InChIKeyGHTJPWQRFVVZEY-UHFFFAOYSA-N
XLogP11.81
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.14
LogP ≤ 511.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-5-(1-phenylmethoxyethyl)pyridine
CID 22958392
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
2-[(4-bromophenyl)methoxy]-1-(3-chlorophenyl)propan-1-one
CID 82826755
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
(2Z)-2-[2-[[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide;methane
CID 172959408
1-(3,4-difluorophenyl)-2-phenylmethoxypropan-1-one
CID 62030770
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
2-[(3-methoxyphenyl)methoxy]-1-phenylpropan-1-one
CID 62030765
2-[benzyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 62050558
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
CID 7860029
(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
CID 71144925
(2S)-N-[2-(3-chlorophenyl)ethyl]-2-phenylmethoxypropanamide
CID 51941387

Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane?
The IUPAC name of 3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane (CID 158259950) is 3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane.
What is the SMILES notation for 3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane?
The canonical SMILES for 3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane is CC(OCc1ccccc1)c1cnc(OS(C)=O)c(Cl)c1.CSc1ncc(C(C)OCc2ccccc2)cc1Cl.ClCCl.O=C(OO)c1cccc(Cl)c1.
What is the InChIKey of 3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane?
The InChIKey is GHTJPWQRFVVZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S.C15H16ClNOS.C7H5ClO3.CH2Cl2/c1-11(19-10-12-6-4-3-5-7-12)13-8-14(16)15(17-9-13)20-21(2)18;1-11(18-10-12-6-4-3-5-7-12)13-8-14(16)15(19-2)17-9-13;8-6-3-1-2-5(4-6)7(9)11-10;2-1-3/h3-9,11H,10H2,1-2H3;3-9,11H,10H2,1-2H3;1-4,10H;1H2.
What are the key properties of 3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane?
3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane has a molecular weight of 877.14 g/mol, XLogP of 11.81, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzenecarboperoxoic acid;3-chloro-2-methylsulfanyl-5-(1-phenylmethoxyethyl)pyridine;[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl] methanesulfinate;dichloromethane is sourced from PubChem (CID 158259950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).