dinitro(phenyl)methanesulfonic acid;hydrochloride

C7H7ClN2O7S — CID 172718924

IUPACdinitro(phenyl)methanesulfonic acid;hydrochloride
SMILESCl.O=[N+]([O-])C(c1ccccc1)([N+](=O)[O-])S(=O)(=O)O
InChIInChI=1S/C7H6N2O7S.ClH/c10-8(11)7(9(12)13,17(14,15)16)6-4-2-1-3-5-6;/h1-5H,(H,14,15,16);1H
InChIKeyGFUPRVKHEMWHMO-UHFFFAOYSA-N
MW298.66 g/mol
LogP0.66
Rot. Bonds4

About dinitro(phenyl)methanesulfonic acid;hydrochloride

dinitro(phenyl)methanesulfonic acid;hydrochloride (PubChem CID 172718924) has the molecular formula C7H7ClN2O7S and a molecular weight of 298.66 g/mol. Its IUPAC name is dinitro(phenyl)methanesulfonic acid;hydrochloride.

Molecular Properties

Compound Namedinitro(phenyl)methanesulfonic acid;hydrochloride
PubChem CID172718924
Molecular FormulaC7H7ClN2O7S
Molecular Weight298.66 g/mol
Exact Mass297.97
IUPAC Namedinitro(phenyl)methanesulfonic acid;hydrochloride
SMILESCl.O=[N+]([O-])C(c1ccccc1)([N+](=O)[O-])S(=O)(=O)O
InChIInChI=1S/C7H6N2O7S.ClH/c10-8(11)7(9(12)13,17(14,15)16)6-4-2-1-3-5-6;/h1-5H,(H,14,15,16);1H
InChIKeyGFUPRVKHEMWHMO-UHFFFAOYSA-N
XLogP0.66
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of dinitro(phenyl)methanesulfonic acid;hydrochloride?
The IUPAC name of dinitro(phenyl)methanesulfonic acid;hydrochloride (CID 172718924) is dinitro(phenyl)methanesulfonic acid;hydrochloride.
What is the SMILES notation for dinitro(phenyl)methanesulfonic acid;hydrochloride?
The canonical SMILES for dinitro(phenyl)methanesulfonic acid;hydrochloride is Cl.O=[N+]([O-])C(c1ccccc1)([N+](=O)[O-])S(=O)(=O)O.
What is the InChIKey of dinitro(phenyl)methanesulfonic acid;hydrochloride?
The InChIKey is GFUPRVKHEMWHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O7S.ClH/c10-8(11)7(9(12)13,17(14,15)16)6-4-2-1-3-5-6;/h1-5H,(H,14,15,16);1H.
What are the key properties of dinitro(phenyl)methanesulfonic acid;hydrochloride?
dinitro(phenyl)methanesulfonic acid;hydrochloride has a molecular weight of 298.66 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dinitro(phenyl)methanesulfonic acid;hydrochloride is sourced from PubChem (CID 172718924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).