5-nitrothiophene-2-sulfonic acid;hydrochloride

C4H4ClNO5S2 — CID 174905083

IUPAC5-nitrothiophene-2-sulfonic acid;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)O)s1
InChIInChI=1S/C4H3NO5S2.ClH/c6-5(7)3-1-2-4(11-3)12(8,9)10;/h1-2H,(H,8,9,10);1H
InChIKeyQGJITBKBSBJVEE-UHFFFAOYSA-N
MW245.66 g/mol
LogP1.32
Rot. Bonds2

About 5-nitrothiophene-2-sulfonic acid;hydrochloride

5-nitrothiophene-2-sulfonic acid;hydrochloride (PubChem CID 174905083) has the molecular formula C4H4ClNO5S2 and a molecular weight of 245.66 g/mol. Its IUPAC name is 5-nitrothiophene-2-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name5-nitrothiophene-2-sulfonic acid;hydrochloride
PubChem CID174905083
Molecular FormulaC4H4ClNO5S2
Molecular Weight245.66 g/mol
Exact Mass244.92
IUPAC Name5-nitrothiophene-2-sulfonic acid;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)O)s1
InChIInChI=1S/C4H3NO5S2.ClH/c6-5(7)3-1-2-4(11-3)12(8,9)10;/h1-2H,(H,8,9,10);1H
InChIKeyQGJITBKBSBJVEE-UHFFFAOYSA-N
XLogP1.32
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 5-nitrothiophene-2-sulfonic acid;hydrochloride?
The IUPAC name of 5-nitrothiophene-2-sulfonic acid;hydrochloride (CID 174905083) is 5-nitrothiophene-2-sulfonic acid;hydrochloride.
What is the SMILES notation for 5-nitrothiophene-2-sulfonic acid;hydrochloride?
The canonical SMILES for 5-nitrothiophene-2-sulfonic acid;hydrochloride is Cl.O=[N+]([O-])c1ccc(S(=O)(=O)O)s1.
What is the InChIKey of 5-nitrothiophene-2-sulfonic acid;hydrochloride?
The InChIKey is QGJITBKBSBJVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO5S2.ClH/c6-5(7)3-1-2-4(11-3)12(8,9)10;/h1-2H,(H,8,9,10);1H.
What are the key properties of 5-nitrothiophene-2-sulfonic acid;hydrochloride?
5-nitrothiophene-2-sulfonic acid;hydrochloride has a molecular weight of 245.66 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrothiophene-2-sulfonic acid;hydrochloride is sourced from PubChem (CID 174905083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).