benzenesulfonic acid;1H-pyrrole;hydrochloride

C10H12ClNO3S — CID 174857072

IUPACbenzenesulfonic acid;1H-pyrrole;hydrochloride
SMILESCl.O=S(=O)(O)c1ccccc1.c1cc[nH]c1
InChIInChI=1S/C6H6O3S.C4H5N.ClH/c7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;/h1-5H,(H,7,8,9);1-5H;1H
InChIKeyJSQKJGBDYGQNIU-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.37
Rot. Bonds1

About benzenesulfonic acid;1H-pyrrole;hydrochloride

benzenesulfonic acid;1H-pyrrole;hydrochloride (PubChem CID 174857072) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is benzenesulfonic acid;1H-pyrrole;hydrochloride.

Molecular Properties

Compound Namebenzenesulfonic acid;1H-pyrrole;hydrochloride
PubChem CID174857072
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Namebenzenesulfonic acid;1H-pyrrole;hydrochloride
SMILESCl.O=S(=O)(O)c1ccccc1.c1cc[nH]c1
InChIInChI=1S/C6H6O3S.C4H5N.ClH/c7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;/h1-5H,(H,7,8,9);1-5H;1H
InChIKeyJSQKJGBDYGQNIU-UHFFFAOYSA-N
XLogP2.37
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 benzenesulfonic acid;1H-pyrrole;hydrochloride?
The IUPAC name of benzenesulfonic acid;1H-pyrrole;hydrochloride (CID 174857072) is benzenesulfonic acid;1H-pyrrole;hydrochloride.
What is the SMILES notation for benzenesulfonic acid;1H-pyrrole;hydrochloride?
The canonical SMILES for benzenesulfonic acid;1H-pyrrole;hydrochloride is Cl.O=S(=O)(O)c1ccccc1.c1cc[nH]c1.
What is the InChIKey of benzenesulfonic acid;1H-pyrrole;hydrochloride?
The InChIKey is JSQKJGBDYGQNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C4H5N.ClH/c7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;/h1-5H,(H,7,8,9);1-5H;1H.
What are the key properties of benzenesulfonic acid;1H-pyrrole;hydrochloride?
benzenesulfonic acid;1H-pyrrole;hydrochloride has a molecular weight of 261.73 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;1H-pyrrole;hydrochloride is sourced from PubChem (CID 174857072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).