2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol

C13H11NO5S2 — CID 62028778

IUPAC2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
SMILESCS(=O)(=O)c1ccc(Sc2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11NO5S2/c1-21(18,19)9-6-7-12(10(8-9)14(16)17)20-13-5-3-2-4-11(13)15/h2-8,15H,1H3
InChIKeySJPYMAJGLIZIKU-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.86
Rot. Bonds4

About 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol

2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol (PubChem CID 62028778) has the molecular formula C13H11NO5S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol.

Molecular Properties

Compound Name2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
PubChem CID62028778
Molecular FormulaC13H11NO5S2
Molecular Weight325.37 g/mol
Exact Mass325.01
IUPAC Name2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
SMILESCS(=O)(=O)c1ccc(Sc2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11NO5S2/c1-21(18,19)9-6-7-12(10(8-9)14(16)17)20-13-5-3-2-4-11(13)15/h2-8,15H,1H3
InChIKeySJPYMAJGLIZIKU-UHFFFAOYSA-N
XLogP2.86
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
2-(4-iodo-2-nitrophenyl)sulfanylphenol
CID 66082508
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene
CID 133389738
2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol
CID 83004088
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 7778861
3-(2-hydroxyphenyl)sulfanyl-4-nitrophenol
CID 10659193
5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 18208957
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 2228043
4-(2-nitrophenyl)sulfanylnaphthalen-1-ol
CID 23239241
4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 61030717

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol?
The IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol (CID 62028778) is 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol.
What is the SMILES notation for 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol?
The canonical SMILES for 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol is CS(=O)(=O)c1ccc(Sc2ccccc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol?
The InChIKey is SJPYMAJGLIZIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S2/c1-21(18,19)9-6-7-12(10(8-9)14(16)17)20-13-5-3-2-4-11(13)15/h2-8,15H,1H3.
What are the key properties of 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol?
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol has a molecular weight of 325.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol is sourced from PubChem (CID 62028778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).