1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene

C20H17NO5S — CID 133393862

IUPAC1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene
SMILESCS(=O)(=O)c1cccc(Oc2ccc(Cc3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H17NO5S/c1-27(24,25)19-9-5-8-18(20(19)21(22)23)26-17-12-10-16(11-13-17)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3
InChIKeyWGJXCWYRJWXMFP-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.38
Rot. Bonds6

About 1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene

1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene (PubChem CID 133393862) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene
PubChem CID133393862
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene
SMILESCS(=O)(=O)c1cccc(Oc2ccc(Cc3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H17NO5S/c1-27(24,25)19-9-5-8-18(20(19)21(22)23)26-17-12-10-16(11-13-17)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3
InChIKeyWGJXCWYRJWXMFP-UHFFFAOYSA-N
XLogP4.38
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.38
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-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 104835375
1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene
CID 133392983
[4-(3-ethoxy-2-nitrophenoxy)phenyl]methanamine
CID 106485640
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine
CID 82000280
1-fluoro-3-(4-methoxyphenoxy)-2-nitrobenzene
CID 62663819
1-(2-fluoroethoxy)-2-nitro-3-phenoxybenzene
CID 88752865
1-methylsulfonyl-2-(nitromethoxy)benzene
CID 90892555
1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 54915213
N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393045
4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133393881
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene?
The IUPAC name of 1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene (CID 133393862) is 1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene?
The canonical SMILES for 1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene is CS(=O)(=O)c1cccc(Oc2ccc(Cc3ccccc3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene?
The InChIKey is WGJXCWYRJWXMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-27(24,25)19-9-5-8-18(20(19)21(22)23)26-17-12-10-16(11-13-17)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3.
What are the key properties of 1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene?
1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene has a molecular weight of 383.43 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 133393862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).