1-methylsulfonyl-2-(nitromethoxy)benzene

C8H9NO5S — CID 90892555

IUPAC1-methylsulfonyl-2-(nitromethoxy)benzene
SMILESCS(=O)(=O)c1ccccc1OC[N+](=O)[O-]
InChIInChI=1S/C8H9NO5S/c1-15(12,13)8-5-3-2-4-7(8)14-6-9(10)11/h2-5H,6H2,1H3
InChIKeyWDBPFJWAFGDDDN-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.70
Rot. Bonds4

About 1-methylsulfonyl-2-(nitromethoxy)benzene

1-methylsulfonyl-2-(nitromethoxy)benzene (PubChem CID 90892555) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is 1-methylsulfonyl-2-(nitromethoxy)benzene.

Molecular Properties

Compound Name1-methylsulfonyl-2-(nitromethoxy)benzene
PubChem CID90892555
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name1-methylsulfonyl-2-(nitromethoxy)benzene
SMILESCS(=O)(=O)c1ccccc1OC[N+](=O)[O-]
InChIInChI=1S/C8H9NO5S/c1-15(12,13)8-5-3-2-4-7(8)14-6-9(10)11/h2-5H,6H2,1H3
InChIKeyWDBPFJWAFGDDDN-UHFFFAOYSA-N
XLogP0.70
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(2-methylsulfonylphenoxy)ethyl methanesulfonate
CID 121418636
N-[2-(2-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 55065540
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene
CID 133393862
2-methyl-2-(2-methylsulfonylphenoxy)propanoic acid
CID 66887294
3-[(2-methylsulfonylphenoxy)methyl]piperidine
CID 62348042
N,N-dimethyl-2-[(4-nitrophenyl)methoxy]benzenesulfonamide
CID 175248720
4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine
CID 82000280
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene
CID 177164518
3-(2-methylsulfonylphenoxy)azetidine
CID 63105548
1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene
CID 133392983

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2-(nitromethoxy)benzene?
The IUPAC name of 1-methylsulfonyl-2-(nitromethoxy)benzene (CID 90892555) is 1-methylsulfonyl-2-(nitromethoxy)benzene.
What is the SMILES notation for 1-methylsulfonyl-2-(nitromethoxy)benzene?
The canonical SMILES for 1-methylsulfonyl-2-(nitromethoxy)benzene is CS(=O)(=O)c1ccccc1OC[N+](=O)[O-].
What is the InChIKey of 1-methylsulfonyl-2-(nitromethoxy)benzene?
The InChIKey is WDBPFJWAFGDDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-15(12,13)8-5-3-2-4-7(8)14-6-9(10)11/h2-5H,6H2,1H3.
What are the key properties of 1-methylsulfonyl-2-(nitromethoxy)benzene?
1-methylsulfonyl-2-(nitromethoxy)benzene has a molecular weight of 231.23 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2-(nitromethoxy)benzene is sourced from PubChem (CID 90892555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).