4-(4-methoxyphenyl)sulfanyl-2-nitrophenol

C13H11NO4S — CID 91879724

IUPAC4-(4-methoxyphenyl)sulfanyl-2-nitrophenol
SMILESCOc1ccc(Sc2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11NO4S/c1-18-9-2-4-10(5-3-9)19-11-6-7-13(15)12(8-11)14(16)17/h2-8,15H,1H3
InChIKeyCWDAXEIDEJWWRQ-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.46
Rot. Bonds4

About 4-(4-methoxyphenyl)sulfanyl-2-nitrophenol

4-(4-methoxyphenyl)sulfanyl-2-nitrophenol (PubChem CID 91879724) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanyl-2-nitrophenol.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanyl-2-nitrophenol
PubChem CID91879724
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name4-(4-methoxyphenyl)sulfanyl-2-nitrophenol
SMILESCOc1ccc(Sc2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11NO4S/c1-18-9-2-4-10(5-3-9)19-11-6-7-13(15)12(8-11)14(16)17/h2-8,15H,1H3
InChIKeyCWDAXEIDEJWWRQ-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-(4-iodophenyl)sulfanyl-2-nitrophenol
CID 91879536
2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene
CID 91878897
2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol
CID 70533087
4-(3-methoxy-4-nitrophenyl)sulfanylphenol
CID 63675664
ethane;5-methoxy-2-nitrophenol
CID 143133372
2,4-dinitrophenol;4-methoxy-1-oxidopyridin-1-ium
CID 139064927
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
2-nitro-4-propan-2-yloxyphenol
CID 11820026
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanyl-2-nitrophenol?
The IUPAC name of 4-(4-methoxyphenyl)sulfanyl-2-nitrophenol (CID 91879724) is 4-(4-methoxyphenyl)sulfanyl-2-nitrophenol.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanyl-2-nitrophenol?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanyl-2-nitrophenol is COc1ccc(Sc2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanyl-2-nitrophenol?
The InChIKey is CWDAXEIDEJWWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-18-9-2-4-10(5-3-9)19-11-6-7-13(15)12(8-11)14(16)17/h2-8,15H,1H3.
What are the key properties of 4-(4-methoxyphenyl)sulfanyl-2-nitrophenol?
4-(4-methoxyphenyl)sulfanyl-2-nitrophenol 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-(4-methoxyphenyl)sulfanyl-2-nitrophenol is sourced from PubChem (CID 91879724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).