4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol

C13H8Cl2N2O6S — CID 51358063

IUPAC4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol
SMILESCOc1c(Sc2cc(Cl)cc([N+](=O)[O-])c2O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8Cl2N2O6S/c1-23-13-9(17(21)22)3-7(15)5-11(13)24-10-4-6(14)2-8(12(10)18)16(19)20/h2-5,18H,1H3
InChIKeySPUGAIVDSIMVSO-UHFFFAOYSA-N
MW391.19 g/mol
LogP4.68
Rot. Bonds5

About 4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol

4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol (PubChem CID 51358063) has the molecular formula C13H8Cl2N2O6S and a molecular weight of 391.19 g/mol. Its IUPAC name is 4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol
PubChem CID51358063
Molecular FormulaC13H8Cl2N2O6S
Molecular Weight391.19 g/mol
Exact Mass389.95
IUPAC Name4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol
SMILESCOc1c(Sc2cc(Cl)cc([N+](=O)[O-])c2O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8Cl2N2O6S/c1-23-13-9(17(21)22)3-7(15)5-11(13)24-10-4-6(14)2-8(12(10)18)16(19)20/h2-5,18H,1H3
InChIKeySPUGAIVDSIMVSO-UHFFFAOYSA-N
XLogP4.68
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
5-chloro-N-ethyl-2-methoxy-3-nitroaniline
CID 96709795
N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol
CID 157126501
3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54271531
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene
CID 14927168
2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol
CID 83004088
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid
CID 24749717
4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one
CID 64699173
5-chloro-3-nitro-2-phenylmethoxyphenol;ethane
CID 143239378
1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene
CID 175114073

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol?
The IUPAC name of 4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol (CID 51358063) is 4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol?
The canonical SMILES for 4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol is COc1c(Sc2cc(Cl)cc([N+](=O)[O-])c2O)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol?
The InChIKey is SPUGAIVDSIMVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O6S/c1-23-13-9(17(21)22)3-7(15)5-11(13)24-10-4-6(14)2-8(12(10)18)16(19)20/h2-5,18H,1H3.
What are the key properties of 4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol?
4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol has a molecular weight of 391.19 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol is sourced from PubChem (CID 51358063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).