4-nitro-3-phenylsulfanylbenzene-1,2-diol

C12H9NO4S — CID 162411890

IUPAC4-nitro-3-phenylsulfanylbenzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(O)c(O)c1Sc1ccccc1
InChIInChI=1S/C12H9NO4S/c14-10-7-6-9(13(16)17)12(11(10)15)18-8-4-2-1-3-5-8/h1-7,14-15H
InChIKeyHPQCTAKBAWBTBM-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.16
Rot. Bonds3

About 4-nitro-3-phenylsulfanylbenzene-1,2-diol

4-nitro-3-phenylsulfanylbenzene-1,2-diol (PubChem CID 162411890) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-nitro-3-phenylsulfanylbenzene-1,2-diol.

Molecular Properties

Compound Name4-nitro-3-phenylsulfanylbenzene-1,2-diol
PubChem CID162411890
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name4-nitro-3-phenylsulfanylbenzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(O)c(O)c1Sc1ccccc1
InChIInChI=1S/C12H9NO4S/c14-10-7-6-9(13(16)17)12(11(10)15)18-8-4-2-1-3-5-8/h1-7,14-15H
InChIKeyHPQCTAKBAWBTBM-UHFFFAOYSA-N
XLogP3.16
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-3-nitrophenol
CID 91875640
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315
2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
CID 154253761
2-nitro-5-pyridin-4-ylsulfanylphenol
CID 137484908
2,6-dihydroxy-3-nitrobenzoic acid
CID 11171618
methanol;2-nitrophenol
CID 157303764
disodium;hydride;2-nitrophenol
CID 174745512
2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene
CID 167576876
2,4-dinitrobenzene-1,3-diol;iron(2+)
CID 88924073
2-bromo-4-nitrobenzene-1,3-diol
CID 86810433
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
2-nitro-4-phenylphenol
CID 13447

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-phenylsulfanylbenzene-1,2-diol?
The IUPAC name of 4-nitro-3-phenylsulfanylbenzene-1,2-diol (CID 162411890) is 4-nitro-3-phenylsulfanylbenzene-1,2-diol.
What is the SMILES notation for 4-nitro-3-phenylsulfanylbenzene-1,2-diol?
The canonical SMILES for 4-nitro-3-phenylsulfanylbenzene-1,2-diol is O=[N+]([O-])c1ccc(O)c(O)c1Sc1ccccc1.
What is the InChIKey of 4-nitro-3-phenylsulfanylbenzene-1,2-diol?
The InChIKey is HPQCTAKBAWBTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c14-10-7-6-9(13(16)17)12(11(10)15)18-8-4-2-1-3-5-8/h1-7,14-15H.
What are the key properties of 4-nitro-3-phenylsulfanylbenzene-1,2-diol?
4-nitro-3-phenylsulfanylbenzene-1,2-diol has a molecular weight of 263.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-phenylsulfanylbenzene-1,2-diol is sourced from PubChem (CID 162411890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).