[nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate

C14H12N2O7S — CID 174483383

IUPAC[nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate
SMILESO=[N+]([O-])c1ccccc1C(OS(=O)(=O)Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H12N2O7S/c17-15(18)13-9-5-4-8-12(13)14(16(19)20)23-24(21,22)10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyXXUKXECVTDQIDZ-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.42
Rot. Bonds7

About [nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate

[nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate (PubChem CID 174483383) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is [nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate
PubChem CID174483383
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name[nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate
SMILESO=[N+]([O-])c1ccccc1C(OS(=O)(=O)Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H12N2O7S/c17-15(18)13-9-5-4-8-12(13)14(16(19)20)23-24(21,22)10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyXXUKXECVTDQIDZ-UHFFFAOYSA-N
XLogP2.42
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
1-(2-nitrophenyl)-2-phenylethanesulfonic acid
CID 141266390
1-(2-nitrophenyl)ethyl hydrogen sulfate
CID 51034596
[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate
CID 177309938
CID 156593970
CID 156593970
benzyl (2,6-dinitrophenyl)methanesulfonate
CID 174459116
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064
[nitro(phenyl)methyl]sulfonylmethylbenzene
CID 561365
2-(2-nitrophenyl)propanedioic acid
CID 18413218
1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
CID 22280826
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436

Frequently Asked Questions

What is the IUPAC name of [nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate?
The IUPAC name of [nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate (CID 174483383) is [nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate.
What is the SMILES notation for [nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate?
The canonical SMILES for [nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate is O=[N+]([O-])c1ccccc1C(OS(=O)(=O)Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of [nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate?
The InChIKey is XXUKXECVTDQIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c17-15(18)13-9-5-4-8-12(13)14(16(19)20)23-24(21,22)10-11-6-2-1-3-7-11/h1-9,14H,10H2.
What are the key properties of [nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate?
[nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate has a molecular weight of 352.32 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate is sourced from PubChem (CID 174483383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).