7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride

C9H4Cl3NO3S — CID 170733590

IUPAC7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride
SMILESO=c1[nH]cc(S(=O)(=O)Cl)c2ccc(Cl)c(Cl)c12
InChIInChI=1S/C9H4Cl3NO3S/c10-5-2-1-4-6(17(12,15)16)3-13-9(14)7(4)8(5)11/h1-3H,(H,13,14)
InChIKeyGZFHRZGLJLIBFJ-UHFFFAOYSA-N
MW312.56 g/mol
LogP2.76
Rot. Bonds1

About 7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride

7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride (PubChem CID 170733590) has the molecular formula C9H4Cl3NO3S and a molecular weight of 312.56 g/mol. Its IUPAC name is 7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride.

Molecular Properties

Compound Name7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride
PubChem CID170733590
Molecular FormulaC9H4Cl3NO3S
Molecular Weight312.56 g/mol
Exact Mass310.90
IUPAC Name7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride
SMILESO=c1[nH]cc(S(=O)(=O)Cl)c2ccc(Cl)c(Cl)c12
InChIInChI=1S/C9H4Cl3NO3S/c10-5-2-1-4-6(17(12,15)16)3-13-9(14)7(4)8(5)11/h1-3H,(H,13,14)
InChIKeyGZFHRZGLJLIBFJ-UHFFFAOYSA-N
XLogP2.76
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride?
The IUPAC name of 7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride (CID 170733590) is 7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride.
What is the SMILES notation for 7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride?
The canonical SMILES for 7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride is O=c1[nH]cc(S(=O)(=O)Cl)c2ccc(Cl)c(Cl)c12.
What is the InChIKey of 7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride?
The InChIKey is GZFHRZGLJLIBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl3NO3S/c10-5-2-1-4-6(17(12,15)16)3-13-9(14)7(4)8(5)11/h1-3H,(H,13,14).
What are the key properties of 7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride?
7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride has a molecular weight of 312.56 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-1-oxo-2H-isoquinoline-4-sulfonyl chloride is sourced from PubChem (CID 170733590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).