CID 156593970

C8H9NNaO6S — CID 156593970

IUPAC—
SMILESCC(OS(=O)(=O)O)c1ccccc1[N+](=O)[O-].[Na]
InChIInChI=1S/C8H9NO6S.Na/c1-6(15-16(12,13)14)7-4-2-3-5-8(7)9(10)11;/h2-6H,1H3,(H,12,13,14);
InChIKeySSIPIRXPVMRXSA-UHFFFAOYSA-N
MW270.22 g/mol
LogP1.09
Rot. Bonds4

About CID 156593970

CID 156593970 (PubChem CID 156593970) has the molecular formula C8H9NNaO6S and a molecular weight of 270.22 g/mol.

Molecular Properties

Compound NameCID 156593970
PubChem CID156593970
Molecular FormulaC8H9NNaO6S
Molecular Weight270.22 g/mol
Exact Mass270.00
IUPAC Name—
SMILESCC(OS(=O)(=O)O)c1ccccc1[N+](=O)[O-].[Na]
InChIInChI=1S/C8H9NO6S.Na/c1-6(15-16(12,13)14)7-4-2-3-5-8(7)9(10)11;/h2-6H,1H3,(H,12,13,14);
InChIKeySSIPIRXPVMRXSA-UHFFFAOYSA-N
XLogP1.09
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 51.09
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
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2-(2-nitrophenyl)propanethioic S-acid
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CID 22280826
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
CID 19067471
1-(2-nitrophenyl)ethyl N-propylcarbamate
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trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide
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Frequently Asked Questions

What is the IUPAC name of CID 156593970?
The IUPAC name of CID 156593970 (CID 156593970) is not available.
What is the SMILES notation for CID 156593970?
The canonical SMILES for CID 156593970 is CC(OS(=O)(=O)O)c1ccccc1[N+](=O)[O-].[Na].
What is the InChIKey of CID 156593970?
The InChIKey is SSIPIRXPVMRXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6S.Na/c1-6(15-16(12,13)14)7-4-2-3-5-8(7)9(10)11;/h2-6H,1H3,(H,12,13,14);.
What are the key properties of CID 156593970?
CID 156593970 has a molecular weight of 270.22 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156593970 is sourced from PubChem (CID 156593970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).