CID 131882464

C7H5NNaO4S — CID 131882464

IUPAC—
SMILESO=C(O)c1cc(S)ccc1[N+](=O)[O-].[Na]
InChIInChI=1S/C7H5NO4S.Na/c9-7(10)5-3-4(13)1-2-6(5)8(11)12;/h1-3,13H,(H,9,10);
InChIKeyQEXRXYALVRXCOJ-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.20
Rot. Bonds2

About CID 131882464

CID 131882464 (PubChem CID 131882464) has the molecular formula C7H5NNaO4S and a molecular weight of 222.18 g/mol.

Molecular Properties

Compound NameCID 131882464
PubChem CID131882464
Molecular FormulaC7H5NNaO4S
Molecular Weight222.18 g/mol
Exact Mass221.98
IUPAC Name—
SMILESO=C(O)c1cc(S)ccc1[N+](=O)[O-].[Na]
InChIInChI=1S/C7H5NO4S.Na/c9-7(10)5-3-4(13)1-2-6(5)8(11)12;/h1-3,13H,(H,9,10);
InChIKeyQEXRXYALVRXCOJ-UHFFFAOYSA-N
XLogP1.20
TPSA80.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 131882464 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate
CID 57012042
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid
CID 51354468
2-nitro-5-sulfanylphenol
CID 57204619
(3-carboxy-4-nitrophenyl)-trimethylazanium
CID 50991259
3-carboxy-4-nitrobenzenediazonium
CID 87256955
CID 91046691
CID 91046691
benzene;2-nitrobenzoic acid
CID 19891435
5-(hydroxyiminomethyl)-2-nitrobenzoic acid
CID 172829648
(2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate
CID 166436401
5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid
CID 100996196
1-(2-nitro-5-sulfanylphenyl)propan-2-one
CID 131211757

Frequently Asked Questions

What is the IUPAC name of CID 131882464?
The IUPAC name of CID 131882464 (CID 131882464) is not available.
What is the SMILES notation for CID 131882464?
The canonical SMILES for CID 131882464 is O=C(O)c1cc(S)ccc1[N+](=O)[O-].[Na].
What is the InChIKey of CID 131882464?
The InChIKey is QEXRXYALVRXCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4S.Na/c9-7(10)5-3-4(13)1-2-6(5)8(11)12;/h1-3,13H,(H,9,10);.
What are the key properties of CID 131882464?
CID 131882464 has a molecular weight of 222.18 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131882464 is sourced from PubChem (CID 131882464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).