(2-nitrophenyl)methyl benzenesulfonate

C13H11NO5S — CID 22556387

IUPAC(2-nitrophenyl)methyl benzenesulfonate
SMILESO=[N+]([O-])c1ccccc1COS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11NO5S/c15-14(16)13-9-5-4-6-11(13)10-19-20(17,18)12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyCLPSTMKBAWAQMB-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.50
Rot. Bonds5

About (2-nitrophenyl)methyl benzenesulfonate

(2-nitrophenyl)methyl benzenesulfonate (PubChem CID 22556387) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is (2-nitrophenyl)methyl benzenesulfonate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl benzenesulfonate
PubChem CID22556387
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name(2-nitrophenyl)methyl benzenesulfonate
SMILESO=[N+]([O-])c1ccccc1COS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11NO5S/c15-14(16)13-9-5-4-6-11(13)10-19-20(17,18)12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyCLPSTMKBAWAQMB-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

1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 158309299
(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate
CID 174527331
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate
CID 91262778
(2-nitrophenyl)methoxymethanamine
CID 175012109
2-(2-nitrophenyl)ethyl hydrogen sulfate
CID 87721452
bis[(2-nitrophenyl)methoxy]-diphenylsilane
CID 22342274
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl sulfite
CID 89385987
1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl benzenesulfonate?
The IUPAC name of (2-nitrophenyl)methyl benzenesulfonate (CID 22556387) is (2-nitrophenyl)methyl benzenesulfonate.
What is the SMILES notation for (2-nitrophenyl)methyl benzenesulfonate?
The canonical SMILES for (2-nitrophenyl)methyl benzenesulfonate is O=[N+]([O-])c1ccccc1COS(=O)(=O)c1ccccc1.
What is the InChIKey of (2-nitrophenyl)methyl benzenesulfonate?
The InChIKey is CLPSTMKBAWAQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c15-14(16)13-9-5-4-6-11(13)10-19-20(17,18)12-7-2-1-3-8-12/h1-9H,10H2.
What are the key properties of (2-nitrophenyl)methyl benzenesulfonate?
(2-nitrophenyl)methyl benzenesulfonate 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)methyl benzenesulfonate is sourced from PubChem (CID 22556387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).