1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene

C13H10ClNO5S — CID 104835375

IUPAC1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
SMILESCS(=O)(=O)c1ccc(Oc2cccc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10ClNO5S/c1-21(18,19)10-7-5-9(6-8-10)20-12-4-2-3-11(14)13(12)15(16)17/h2-8H,1H3
InChIKeyZQKRRMAPIGKNAO-UHFFFAOYSA-N
MW327.75 g/mol
LogP3.44
Rot. Bonds4

About 1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene

1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene (PubChem CID 104835375) has the molecular formula C13H10ClNO5S and a molecular weight of 327.75 g/mol. Its IUPAC name is 1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
PubChem CID104835375
Molecular FormulaC13H10ClNO5S
Molecular Weight327.75 g/mol
Exact Mass327.00
IUPAC Name1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
SMILESCS(=O)(=O)c1ccc(Oc2cccc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10ClNO5S/c1-21(18,19)10-7-5-9(6-8-10)20-12-4-2-3-11(14)13(12)15(16)17/h2-8H,1H3
InChIKeyZQKRRMAPIGKNAO-UHFFFAOYSA-N
XLogP3.44
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.44
H-Bond Donors ≤ 50
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

1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene
CID 43807153
[2-chloro-6-(4-methylsulfonylphenoxy)phenyl]methanol
CID 43807134
6-(3-chloro-2-nitrophenoxy)-1,2,3,4-tetrahydronaphthalene
CID 104835398
3-(3-chloro-2-nitrophenoxy)pyridine
CID 104835355
1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
CID 104835402
3-(3-chloro-2-nitrophenoxy)-2-methylpyridine
CID 104835444
1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
CID 113458813
2-chloro-6-(4-methylsulfonylphenoxy)benzenecarboximidamide
CID 62495683
1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene
CID 133393862
3-(4-chlorophenoxy)-2-nitroaniline
CID 80864379
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene?
The IUPAC name of 1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene (CID 104835375) is 1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene.
What is the SMILES notation for 1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene?
The canonical SMILES for 1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene is CS(=O)(=O)c1ccc(Oc2cccc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene?
The InChIKey is ZQKRRMAPIGKNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO5S/c1-21(18,19)10-7-5-9(6-8-10)20-12-4-2-3-11(14)13(12)15(16)17/h2-8H,1H3.
What are the key properties of 1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene?
1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene has a molecular weight of 327.75 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene is sourced from PubChem (CID 104835375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).