1-(4-nitrophenyl)ethyl methanesulfonate

C9H11NO5S — CID 11218799

IUPAC1-(4-nitrophenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO5S/c1-7(15-16(2,13)14)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3
InChIKeyIGMAFPHZTNBADO-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.63
Rot. Bonds4

About 1-(4-nitrophenyl)ethyl methanesulfonate

1-(4-nitrophenyl)ethyl methanesulfonate (PubChem CID 11218799) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-(4-nitrophenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(4-nitrophenyl)ethyl methanesulfonate
PubChem CID11218799
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name1-(4-nitrophenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO5S/c1-7(15-16(2,13)14)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3
InChIKeyIGMAFPHZTNBADO-UHFFFAOYSA-N
XLogP1.63
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.63
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 1-(4-nitrophenyl)ethyl methanesulfonate?
The IUPAC name of 1-(4-nitrophenyl)ethyl methanesulfonate (CID 11218799) is 1-(4-nitrophenyl)ethyl methanesulfonate.
What is the SMILES notation for 1-(4-nitrophenyl)ethyl methanesulfonate?
The canonical SMILES for 1-(4-nitrophenyl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)ethyl methanesulfonate?
The InChIKey is IGMAFPHZTNBADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-7(15-16(2,13)14)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3.
What are the key properties of 1-(4-nitrophenyl)ethyl methanesulfonate?
1-(4-nitrophenyl)ethyl methanesulfonate has a molecular weight of 245.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)ethyl methanesulfonate is sourced from PubChem (CID 11218799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).