benzyl (2,6-dinitrophenyl)methanesulfonate

C14H12N2O7S — CID 174459116

IUPACbenzyl (2,6-dinitrophenyl)methanesulfonate
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1CS(=O)(=O)OCc1ccccc1
InChIInChI=1S/C14H12N2O7S/c17-15(18)13-7-4-8-14(16(19)20)12(13)10-24(21,22)23-9-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyVOSPPHJALOKGBK-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.55
Rot. Bonds7

About benzyl (2,6-dinitrophenyl)methanesulfonate

benzyl (2,6-dinitrophenyl)methanesulfonate (PubChem CID 174459116) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is benzyl (2,6-dinitrophenyl)methanesulfonate.

Molecular Properties

Compound Namebenzyl (2,6-dinitrophenyl)methanesulfonate
PubChem CID174459116
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Namebenzyl (2,6-dinitrophenyl)methanesulfonate
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1CS(=O)(=O)OCc1ccccc1
InChIInChI=1S/C14H12N2O7S/c17-15(18)13-7-4-8-14(16(19)20)12(13)10-24(21,22)23-9-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyVOSPPHJALOKGBK-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

sodium benzyl phenylmethanesulfonate
CID 22169271
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
(2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate
CID 22708913
1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene
CID 57281287
phenylmethoxysulfonylmethanesulfonic acid
CID 86632337
(2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate
CID 59550483
[nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate
CID 174483383
(2-nitrophenyl)methyl benzenesulfonate
CID 22556387
(4-trimethylsilylphenyl)methyl phenylmethanesulfonate
CID 142689932
phenyl (2-nitronaphthalen-1-yl)methanesulfonate
CID 71326480

Frequently Asked Questions

What is the IUPAC name of benzyl (2,6-dinitrophenyl)methanesulfonate?
The IUPAC name of benzyl (2,6-dinitrophenyl)methanesulfonate (CID 174459116) is benzyl (2,6-dinitrophenyl)methanesulfonate.
What is the SMILES notation for benzyl (2,6-dinitrophenyl)methanesulfonate?
The canonical SMILES for benzyl (2,6-dinitrophenyl)methanesulfonate is O=[N+]([O-])c1cccc([N+](=O)[O-])c1CS(=O)(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2,6-dinitrophenyl)methanesulfonate?
The InChIKey is VOSPPHJALOKGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c17-15(18)13-7-4-8-14(16(19)20)12(13)10-24(21,22)23-9-11-5-2-1-3-6-11/h1-8H,9-10H2.
What are the key properties of benzyl (2,6-dinitrophenyl)methanesulfonate?
benzyl (2,6-dinitrophenyl)methanesulfonate has a molecular weight of 352.32 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2,6-dinitrophenyl)methanesulfonate is sourced from PubChem (CID 174459116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).