4-(3-methoxy-4-nitrophenyl)sulfanylphenol

C13H11NO4S — CID 63675664

IUPAC4-(3-methoxy-4-nitrophenyl)sulfanylphenol
SMILESCOc1cc(Sc2ccc(O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO4S/c1-18-13-8-11(6-7-12(13)14(16)17)19-10-4-2-9(15)3-5-10/h2-8,15H,1H3
InChIKeyDQJXHIQCXNORCT-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.46
Rot. Bonds4

About 4-(3-methoxy-4-nitrophenyl)sulfanylphenol

4-(3-methoxy-4-nitrophenyl)sulfanylphenol (PubChem CID 63675664) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-(3-methoxy-4-nitrophenyl)sulfanylphenol.

Molecular Properties

Compound Name4-(3-methoxy-4-nitrophenyl)sulfanylphenol
PubChem CID63675664
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name4-(3-methoxy-4-nitrophenyl)sulfanylphenol
SMILESCOc1cc(Sc2ccc(O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO4S/c1-18-13-8-11(6-7-12(13)14(16)17)19-10-4-2-9(15)3-5-10/h2-8,15H,1H3
InChIKeyDQJXHIQCXNORCT-UHFFFAOYSA-N
XLogP3.46
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
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

4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol
CID 107260586
4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene
CID 176906431
2-methoxy-1-nitro-4-propylsulfanylbenzene
CID 15144725
4-(4-methoxyphenyl)sulfanyl-2-nitrophenol
CID 91879724
4-(4-amino-3-methoxyphenyl)sulfanylphenol
CID 91879711
2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene
CID 91878897
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
5-(4-iodophenyl)sulfanyl-2-nitrophenol
CID 91877745
3-methoxy-4-(5-methoxy-2-nitrophenoxy)phenol
CID 163522418
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-nitrophenyl)sulfanylphenol?
The IUPAC name of 4-(3-methoxy-4-nitrophenyl)sulfanylphenol (CID 63675664) is 4-(3-methoxy-4-nitrophenyl)sulfanylphenol.
What is the SMILES notation for 4-(3-methoxy-4-nitrophenyl)sulfanylphenol?
The canonical SMILES for 4-(3-methoxy-4-nitrophenyl)sulfanylphenol is COc1cc(Sc2ccc(O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methoxy-4-nitrophenyl)sulfanylphenol?
The InChIKey is DQJXHIQCXNORCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-18-13-8-11(6-7-12(13)14(16)17)19-10-4-2-9(15)3-5-10/h2-8,15H,1H3.
What are the key properties of 4-(3-methoxy-4-nitrophenyl)sulfanylphenol?
4-(3-methoxy-4-nitrophenyl)sulfanylphenol has a molecular weight of 277.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-nitrophenyl)sulfanylphenol is sourced from PubChem (CID 63675664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).