2-(4-chlorophenyl)sulfanyl-3-nitrophenol

C12H8ClNO3S — CID 91875640

IUPAC2-(4-chlorophenyl)sulfanyl-3-nitrophenol
SMILESO=[N+]([O-])c1cccc(O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H8ClNO3S/c13-8-4-6-9(7-5-8)18-12-10(14(16)17)2-1-3-11(12)15/h1-7,15H
InChIKeyBPYQMCVJMXTSLA-UHFFFAOYSA-N
MW281.72 g/mol
LogP4.11
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-3-nitrophenol

2-(4-chlorophenyl)sulfanyl-3-nitrophenol (PubChem CID 91875640) has the molecular formula C12H8ClNO3S and a molecular weight of 281.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-3-nitrophenol.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-3-nitrophenol
PubChem CID91875640
Molecular FormulaC12H8ClNO3S
Molecular Weight281.72 g/mol
Exact Mass280.99
IUPAC Name2-(4-chlorophenyl)sulfanyl-3-nitrophenol
SMILESO=[N+]([O-])c1cccc(O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H8ClNO3S/c13-8-4-6-9(7-5-8)18-12-10(14(16)17)2-1-3-11(12)15/h1-7,15H
InChIKeyBPYQMCVJMXTSLA-UHFFFAOYSA-N
XLogP4.11
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 54.11
H-Bond Donors ≤ 51
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-1-iodo-3-nitrobenzene
CID 91875646
4-nitro-3-phenylsulfanylbenzene-1,2-diol
CID 162411890
2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
CID 154253761
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene
CID 12605212
1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene
CID 91875630
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
CID 91877070
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
1-chloro-2-nitrobenzene;2-nitrophenol
CID 175689577
2-chlorophenol;2-nitrophenol
CID 23467444
5-(4-chlorophenyl)-2-nitrophenol
CID 165357612

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-nitrophenol?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-nitrophenol (CID 91875640) is 2-(4-chlorophenyl)sulfanyl-3-nitrophenol.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-3-nitrophenol?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-3-nitrophenol is O=[N+]([O-])c1cccc(O)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-3-nitrophenol?
The InChIKey is BPYQMCVJMXTSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3S/c13-8-4-6-9(7-5-8)18-12-10(14(16)17)2-1-3-11(12)15/h1-7,15H.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-3-nitrophenol?
2-(4-chlorophenyl)sulfanyl-3-nitrophenol has a molecular weight of 281.72 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-3-nitrophenol is sourced from PubChem (CID 91875640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).