4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride

C10H7ClF3NO3S — CID 174931451

IUPAC4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1cccc2cncc(C(F)(F)F)c12
InChIInChI=1S/C10H6F3NO3S.ClH/c11-10(12,13)7-5-14-4-6-2-1-3-8(9(6)7)18(15,16)17;/h1-5H,(H,15,16,17);1H
InChIKeyXEBLCLOTEIJGOM-UHFFFAOYSA-N
MW313.68 g/mol
LogP2.92
Rot. Bonds1

About 4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride

4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride (PubChem CID 174931451) has the molecular formula C10H7ClF3NO3S and a molecular weight of 313.68 g/mol. Its IUPAC name is 4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride
PubChem CID174931451
Molecular FormulaC10H7ClF3NO3S
Molecular Weight313.68 g/mol
Exact Mass312.98
IUPAC Name4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1cccc2cncc(C(F)(F)F)c12
InChIInChI=1S/C10H6F3NO3S.ClH/c11-10(12,13)7-5-14-4-6-2-1-3-8(9(6)7)18(15,16)17;/h1-5H,(H,15,16,17);1H
InChIKeyXEBLCLOTEIJGOM-UHFFFAOYSA-N
XLogP2.92
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.68
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride?
The IUPAC name of 4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride (CID 174931451) is 4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride.
What is the SMILES notation for 4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride?
The canonical SMILES for 4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride is Cl.O=S(=O)(O)c1cccc2cncc(C(F)(F)F)c12.
What is the InChIKey of 4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride?
The InChIKey is XEBLCLOTEIJGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3S.ClH/c11-10(12,13)7-5-14-4-6-2-1-3-8(9(6)7)18(15,16)17;/h1-5H,(H,15,16,17);1H.
What are the key properties of 4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride?
4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride has a molecular weight of 313.68 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)isoquinoline-5-sulfonic acid;hydrochloride is sourced from PubChem (CID 174931451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).