4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid

C12H13NO6S — CID 142762724

IUPAC4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(c2ccc([N+](=O)[O-])cc2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H13NO6S/c14-11(15)12(5-7-20(18,19)8-6-12)9-1-3-10(4-2-9)13(16)17/h1-4H,5-8H2,(H,14,15)
InChIKeyLRZRFZYGAVQTCB-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.13
Rot. Bonds3

About 4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid

4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid (PubChem CID 142762724) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid
PubChem CID142762724
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(c2ccc([N+](=O)[O-])cc2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H13NO6S/c14-11(15)12(5-7-20(18,19)8-6-12)9-1-3-10(4-2-9)13(16)17/h1-4H,5-8H2,(H,14,15)
InChIKeyLRZRFZYGAVQTCB-UHFFFAOYSA-N
XLogP1.13
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid (CID 142762724) is 4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid is O=C(O)C1(c2ccc([N+](=O)[O-])cc2)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is LRZRFZYGAVQTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S/c14-11(15)12(5-7-20(18,19)8-6-12)9-1-3-10(4-2-9)13(16)17/h1-4H,5-8H2,(H,14,15).
What are the key properties of 4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid?
4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 299.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 142762724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).