methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate

C12H13NO6S — CID 135065674

IUPACmethyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)CCS1(=O)=O
InChIInChI=1S/C12H13NO6S/c1-19-12(14)11-10(6-7-20(11,17)18)8-2-4-9(5-3-8)13(15)16/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyAFANHWZYWWZXLR-MNOVXSKESA-N
MW299.30 g/mol
LogP1.04
Rot. Bonds3

About methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate

methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate (PubChem CID 135065674) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate
PubChem CID135065674
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Namemethyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)CCS1(=O)=O
InChIInChI=1S/C12H13NO6S/c1-19-12(14)11-10(6-7-20(11,17)18)8-2-4-9(5-3-8)13(15)16/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyAFANHWZYWWZXLR-MNOVXSKESA-N
XLogP1.04
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate (CID 135065674) is methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)CCS1(=O)=O.
What is the InChIKey of methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate?
The InChIKey is AFANHWZYWWZXLR-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13NO6S/c1-19-12(14)11-10(6-7-20(11,17)18)8-2-4-9(5-3-8)13(15)16/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate?
methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate has a molecular weight of 299.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate is sourced from PubChem (CID 135065674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).