(1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate

C12H13NO7S — CID 3276440

IUPAC(1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13NO7S/c14-12(20-9-5-6-21(17,18)8-9)7-19-11-4-2-1-3-10(11)13(15)16/h1-4,9H,5-8H2
InChIKeySSAMOHSTUJFQFP-UHFFFAOYSA-N
MW315.30 g/mol
LogP0.70
Rot. Bonds5

About (1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate

(1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate (PubChem CID 3276440) has the molecular formula C12H13NO7S and a molecular weight of 315.30 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate
PubChem CID3276440
Molecular FormulaC12H13NO7S
Molecular Weight315.30 g/mol
Exact Mass315.04
IUPAC Name(1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13NO7S/c14-12(20-9-5-6-21(17,18)8-9)7-19-11-4-2-1-3-10(11)13(15)16/h1-4,9H,5-8H2
InChIKeySSAMOHSTUJFQFP-UHFFFAOYSA-N
XLogP0.70
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate (CID 3276440) is (1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate is O=C(COc1ccccc1[N+](=O)[O-])OC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate?
The InChIKey is SSAMOHSTUJFQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7S/c14-12(20-9-5-6-21(17,18)8-9)7-19-11-4-2-1-3-10(11)13(15)16/h1-4,9H,5-8H2.
What are the key properties of (1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate?
(1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate has a molecular weight of 315.30 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 3276440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).