(2-nitro-6-prop-2-enylphenyl) methanesulfonate

C10H11NO5S — CID 117063604

IUPAC(2-nitro-6-prop-2-enylphenyl) methanesulfonate
SMILESC=CCc1cccc([N+](=O)[O-])c1OS(C)(=O)=O
InChIInChI=1S/C10H11NO5S/c1-3-5-8-6-4-7-9(11(12)13)10(8)16-17(2,14)15/h3-4,6-7H,1,5H2,2H3
InChIKeyAKNFYUMDJJFVLT-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.66
Rot. Bonds5

About (2-nitro-6-prop-2-enylphenyl) methanesulfonate

(2-nitro-6-prop-2-enylphenyl) methanesulfonate (PubChem CID 117063604) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is (2-nitro-6-prop-2-enylphenyl) methanesulfonate.

Molecular Properties

Compound Name(2-nitro-6-prop-2-enylphenyl) methanesulfonate
PubChem CID117063604
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name(2-nitro-6-prop-2-enylphenyl) methanesulfonate
SMILESC=CCc1cccc([N+](=O)[O-])c1OS(C)(=O)=O
InChIInChI=1S/C10H11NO5S/c1-3-5-8-6-4-7-9(11(12)13)10(8)16-17(2,14)15/h3-4,6-7H,1,5H2,2H3
InChIKeyAKNFYUMDJJFVLT-UHFFFAOYSA-N
XLogP1.66
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (2-nitro-6-prop-2-enylphenyl) methanesulfonate?
The IUPAC name of (2-nitro-6-prop-2-enylphenyl) methanesulfonate (CID 117063604) is (2-nitro-6-prop-2-enylphenyl) methanesulfonate.
What is the SMILES notation for (2-nitro-6-prop-2-enylphenyl) methanesulfonate?
The canonical SMILES for (2-nitro-6-prop-2-enylphenyl) methanesulfonate is C=CCc1cccc([N+](=O)[O-])c1OS(C)(=O)=O.
What is the InChIKey of (2-nitro-6-prop-2-enylphenyl) methanesulfonate?
The InChIKey is AKNFYUMDJJFVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-3-5-8-6-4-7-9(11(12)13)10(8)16-17(2,14)15/h3-4,6-7H,1,5H2,2H3.
What are the key properties of (2-nitro-6-prop-2-enylphenyl) methanesulfonate?
(2-nitro-6-prop-2-enylphenyl) methanesulfonate has a molecular weight of 257.27 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-6-prop-2-enylphenyl) methanesulfonate is sourced from PubChem (CID 117063604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).