(4-nitrophenyl)methyl methanesulfonate

C8H9NO5S — CID 18924794

IUPAC(4-nitrophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9NO5S/c1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3
InChIKeyQZIYKAFPHRTIAI-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.07
Rot. Bonds4

About (4-nitrophenyl)methyl methanesulfonate

(4-nitrophenyl)methyl methanesulfonate (PubChem CID 18924794) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is (4-nitrophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl methanesulfonate
PubChem CID18924794
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name(4-nitrophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9NO5S/c1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3
InChIKeyQZIYKAFPHRTIAI-UHFFFAOYSA-N
XLogP1.07
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl methanesulfonate?
The IUPAC name of (4-nitrophenyl)methyl methanesulfonate (CID 18924794) is (4-nitrophenyl)methyl methanesulfonate.
What is the SMILES notation for (4-nitrophenyl)methyl methanesulfonate?
The canonical SMILES for (4-nitrophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl methanesulfonate?
The InChIKey is QZIYKAFPHRTIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3.
What are the key properties of (4-nitrophenyl)methyl methanesulfonate?
(4-nitrophenyl)methyl methanesulfonate has a molecular weight of 231.23 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl methanesulfonate is sourced from PubChem (CID 18924794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).