CID 131880892

C14H12CaN4O14S2 — CID 131880892

IUPAC—
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-].Cc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-].[Ca]
InChIInChI=1S/2C7H6N2O7S.Ca/c2*1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13;/h2*2-3H,1H3,(H,14,15,16);
InChIKeyJJNPQZROXLRZEA-UHFFFAOYSA-N
MW564.48 g/mol
LogP1.74
Rot. Bonds6

About CID 131880892

CID 131880892 (PubChem CID 131880892) has the molecular formula C14H12CaN4O14S2 and a molecular weight of 564.48 g/mol.

Molecular Properties

Compound NameCID 131880892
PubChem CID131880892
Molecular FormulaC14H12CaN4O14S2
Molecular Weight564.48 g/mol
Exact Mass563.94
IUPAC Name—
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-].Cc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-].[Ca]
InChIInChI=1S/2C7H6N2O7S.Ca/c2*1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13;/h2*2-3H,1H3,(H,14,15,16);
InChIKeyJJNPQZROXLRZEA-UHFFFAOYSA-N
XLogP1.74
TPSA281.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
3,4-dinitrobenzenesulfonic acid
CID 21271067
4-dodecyl-3,5-dinitrobenzenesulfonic acid
CID 58734835
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
sodium 8-nitronaphthalene-1,3,6-trisulfonic acid
CID 54609415
2-methyl-1,3,5-trinitrobenzene
CID 87172748
4-acetamido-3-iodo-5-nitrobenzenesulfonic acid
CID 89217017

Frequently Asked Questions

What is the IUPAC name of CID 131880892?
The IUPAC name of CID 131880892 (CID 131880892) is not available.
What is the SMILES notation for CID 131880892?
The canonical SMILES for CID 131880892 is Cc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-].Cc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-].[Ca].
What is the InChIKey of CID 131880892?
The InChIKey is JJNPQZROXLRZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6N2O7S.Ca/c2*1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13;/h2*2-3H,1H3,(H,14,15,16);.
What are the key properties of CID 131880892?
CID 131880892 has a molecular weight of 564.48 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131880892 is sourced from PubChem (CID 131880892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).