1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride

C9H5Cl3FNO2S — CID 129317941

IUPAC1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride
SMILESCl.O=S(=O)(Cl)c1cccc2c(Cl)ncc(F)c12
InChIInChI=1S/C9H4Cl2FNO2S.ClH/c10-9-5-2-1-3-7(16(11,14)15)8(5)6(12)4-13-9;/h1-4H;1H
InChIKeyPQOYJZRGTYIYKJ-UHFFFAOYSA-N
MW316.57 g/mol
LogP3.38
Rot. Bonds1

About 1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride

1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride (PubChem CID 129317941) has the molecular formula C9H5Cl3FNO2S and a molecular weight of 316.57 g/mol. Its IUPAC name is 1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride.

Molecular Properties

Compound Name1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride
PubChem CID129317941
Molecular FormulaC9H5Cl3FNO2S
Molecular Weight316.57 g/mol
Exact Mass314.91
IUPAC Name1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride
SMILESCl.O=S(=O)(Cl)c1cccc2c(Cl)ncc(F)c12
InChIInChI=1S/C9H4Cl2FNO2S.ClH/c10-9-5-2-1-3-7(16(11,14)15)8(5)6(12)4-13-9;/h1-4H;1H
InChIKeyPQOYJZRGTYIYKJ-UHFFFAOYSA-N
XLogP3.38
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-Isoquinolinesulfonic acid
CID 241599
N-(2-Aminoethyl)isoquinoline-5-sulfonamide hydrochloride
CID 3088099
Isoquinoline-5-sulfonamide
CID 9837177
H-9 dihydrochloride
CID 11957465
5-Isoquinolinesulfonamide, N-(2-((aminoiminomethyl)amino)ethyl)-1-chloro-
CID 3064776
N,N-dimethylisoquinoline-5-sulfonamide
CID 13135518
4-Fluoroisoquinoline-5-sulfonylchloride
CID 11856547
4-Chloroquinoline-6-sulfonyl chloride
CID 87410430
3-Chloroisoquinoline-5-sulfonyl chloride
CID 25258326
4-Chloroquinoline-8-sulfonyl chloride
CID 12405878
Isoquinoline-5-sulfonyl chloride hydrochloride
CID 13116932
4-Bromo-5-isoquinolinesulfonyl chloride
CID 14580058

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride?
The IUPAC name of 1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride (CID 129317941) is 1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride.
What is the SMILES notation for 1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride?
The canonical SMILES for 1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride is Cl.O=S(=O)(Cl)c1cccc2c(Cl)ncc(F)c12.
What is the InChIKey of 1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride?
The InChIKey is PQOYJZRGTYIYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2FNO2S.ClH/c10-9-5-2-1-3-7(16(11,14)15)8(5)6(12)4-13-9;/h1-4H;1H.
What are the key properties of 1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride?
1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride has a molecular weight of 316.57 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride is sourced from PubChem (CID 129317941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).