(2-nitrophenyl) phenylmethanesulfonate

C13H11NO5S — CID 71444611

IUPAC(2-nitrophenyl) phenylmethanesulfonate
SMILESO=[N+]([O-])c1ccccc1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H11NO5S/c15-14(16)12-8-4-5-9-13(12)19-20(17,18)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyDPNBLUNXVYKTHS-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.50
Rot. Bonds5

About (2-nitrophenyl) phenylmethanesulfonate

(2-nitrophenyl) phenylmethanesulfonate (PubChem CID 71444611) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is (2-nitrophenyl) phenylmethanesulfonate.

Molecular Properties

Compound Name(2-nitrophenyl) phenylmethanesulfonate
PubChem CID71444611
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name(2-nitrophenyl) phenylmethanesulfonate
SMILESO=[N+]([O-])c1ccccc1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H11NO5S/c15-14(16)12-8-4-5-9-13(12)19-20(17,18)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyDPNBLUNXVYKTHS-UHFFFAOYSA-N
XLogP2.50
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate
CID 177309938
[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate
CID 87179322
[nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate
CID 174483383
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 9013434
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
(2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate
CID 78858107
(3-nitro-4-pyridinyl) 2-phenylethanesulfonate
CID 51063154
benzyl (2,6-dinitrophenyl)methanesulfonate
CID 174459116
(2-nitrophenyl) 2,6-dichlorobenzenesulfonate
CID 26946627
CID 174580034
CID 174580034
(2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11362175
methyl N-(2-nitrophenoxy)sulfonylcarbamate
CID 110191137

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) phenylmethanesulfonate?
The IUPAC name of (2-nitrophenyl) phenylmethanesulfonate (CID 71444611) is (2-nitrophenyl) phenylmethanesulfonate.
What is the SMILES notation for (2-nitrophenyl) phenylmethanesulfonate?
The canonical SMILES for (2-nitrophenyl) phenylmethanesulfonate is O=[N+]([O-])c1ccccc1OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2-nitrophenyl) phenylmethanesulfonate?
The InChIKey is DPNBLUNXVYKTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c15-14(16)12-8-4-5-9-13(12)19-20(17,18)10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of (2-nitrophenyl) phenylmethanesulfonate?
(2-nitrophenyl) phenylmethanesulfonate has a molecular weight of 293.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) phenylmethanesulfonate is sourced from PubChem (CID 71444611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).