(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone

C19H11Cl2NO3S — CID 5301093

IUPAC(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H11Cl2NO3S/c20-13-3-1-12(2-4-13)19(23)17-11-15(22(24)25)7-10-18(17)26-16-8-5-14(21)6-9-16/h1-11H
InChIKeyKZMGBCVZOSTWJL-UHFFFAOYSA-N
MW404.27 g/mol
LogP6.28
Rot. Bonds5

About (4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone

(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone (PubChem CID 5301093) has the molecular formula C19H11Cl2NO3S and a molecular weight of 404.27 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
PubChem CID5301093
Molecular FormulaC19H11Cl2NO3S
Molecular Weight404.27 g/mol
Exact Mass402.98
IUPAC Name(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H11Cl2NO3S/c20-13-3-1-12(2-4-13)19(23)17-11-15(22(24)25)7-10-18(17)26-16-8-5-14(21)6-9-16/h1-11H
InChIKeyKZMGBCVZOSTWJL-UHFFFAOYSA-N
XLogP6.28
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
CID 35022110
(4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride
CID 119376563
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
CID 7067203
(5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
CID 55379216
(2-bromo-4-chlorophenyl)-(4-nitrophenyl)methanone
CID 68537792
2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394669
1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea
CID 11597444
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
CID 42966574

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone (CID 5301093) is (4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone is O=C(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone?
The InChIKey is KZMGBCVZOSTWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2NO3S/c20-13-3-1-12(2-4-13)19(23)17-11-15(22(24)25)7-10-18(17)26-16-8-5-14(21)6-9-16/h1-11H.
What are the key properties of (4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone?
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone has a molecular weight of 404.27 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone is sourced from PubChem (CID 5301093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).