1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene

C12H4Cl2F2N2O4S — CID 175114073

IUPAC1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)c(Sc2cc(Cl)c([N+](=O)[O-])cc2F)cc1Cl
InChIInChI=1S/C12H4Cl2F2N2O4S/c13-5-1-11(7(15)3-9(5)17(19)20)23-12-2-6(14)10(18(21)22)4-8(12)16/h1-4H
InChIKeyGDNXESLHKSBOCX-UHFFFAOYSA-N
MW381.14 g/mol
LogP5.24
Rot. Bonds4

About 1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene

1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene (PubChem CID 175114073) has the molecular formula C12H4Cl2F2N2O4S and a molecular weight of 381.14 g/mol. Its IUPAC name is 1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene
PubChem CID175114073
Molecular FormulaC12H4Cl2F2N2O4S
Molecular Weight381.14 g/mol
Exact Mass379.92
IUPAC Name1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)c(Sc2cc(Cl)c([N+](=O)[O-])cc2F)cc1Cl
InChIInChI=1S/C12H4Cl2F2N2O4S/c13-5-1-11(7(15)3-9(5)17(19)20)23-12-2-6(14)10(18(21)22)4-8(12)16/h1-4H
InChIKeyGDNXESLHKSBOCX-UHFFFAOYSA-N
XLogP5.24
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.14
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-chloro-2-fluoro-5-iodo-4-nitrobenzene
CID 131559689
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
[(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate
CID 58032057
2-chloro-4-(5-chloro-2-fluoro-4-nitrophenoxy)pyridine
CID 118025233
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
CID 118850656
2,3-dichloro-1-(2,4-dichlorophenyl)sulfanyl-4-nitrobenzene
CID 70143774
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
CID 67469276
1,5-dibromo-2-chloro-4-nitrobenzene
CID 154213219
4-chloro-5-fluoro-2-nitroaniline
CID 10465141

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene?
The IUPAC name of 1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene (CID 175114073) is 1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene.
What is the SMILES notation for 1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene?
The canonical SMILES for 1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene is O=[N+]([O-])c1cc(F)c(Sc2cc(Cl)c([N+](=O)[O-])cc2F)cc1Cl.
What is the InChIKey of 1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene?
The InChIKey is GDNXESLHKSBOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2F2N2O4S/c13-5-1-11(7(15)3-9(5)17(19)20)23-12-2-6(14)10(18(21)22)4-8(12)16/h1-4H.
What are the key properties of 1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene?
1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene has a molecular weight of 381.14 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene is sourced from PubChem (CID 175114073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).