1-oxo-2H-isoquinoline-4-sulfonyl chloride

C9H6ClNO3S — CID 86598072

IUPAC1-oxo-2H-isoquinoline-4-sulfonyl chloride
SMILESO=c1[nH]cc(S(=O)(=O)Cl)c2ccccc12
InChIInChI=1S/C9H6ClNO3S/c10-15(13,14)8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
InChIKeyCSTPNQIXJYBFCW-UHFFFAOYSA-N
MW243.67 g/mol
LogP1.46
Rot. Bonds1

About 1-oxo-2H-isoquinoline-4-sulfonyl chloride

1-oxo-2H-isoquinoline-4-sulfonyl chloride (PubChem CID 86598072) has the molecular formula C9H6ClNO3S and a molecular weight of 243.67 g/mol. Its IUPAC name is 1-oxo-2H-isoquinoline-4-sulfonyl chloride.

Molecular Properties

Compound Name1-oxo-2H-isoquinoline-4-sulfonyl chloride
PubChem CID86598072
Molecular FormulaC9H6ClNO3S
Molecular Weight243.67 g/mol
Exact Mass242.98
IUPAC Name1-oxo-2H-isoquinoline-4-sulfonyl chloride
SMILESO=c1[nH]cc(S(=O)(=O)Cl)c2ccccc12
InChIInChI=1S/C9H6ClNO3S/c10-15(13,14)8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
InChIKeyCSTPNQIXJYBFCW-UHFFFAOYSA-N
XLogP1.46
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2H-isoquinoline-4-sulfonyl chloride?
The IUPAC name of 1-oxo-2H-isoquinoline-4-sulfonyl chloride (CID 86598072) is 1-oxo-2H-isoquinoline-4-sulfonyl chloride.
What is the SMILES notation for 1-oxo-2H-isoquinoline-4-sulfonyl chloride?
The canonical SMILES for 1-oxo-2H-isoquinoline-4-sulfonyl chloride is O=c1[nH]cc(S(=O)(=O)Cl)c2ccccc12.
What is the InChIKey of 1-oxo-2H-isoquinoline-4-sulfonyl chloride?
The InChIKey is CSTPNQIXJYBFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3S/c10-15(13,14)8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12).
What are the key properties of 1-oxo-2H-isoquinoline-4-sulfonyl chloride?
1-oxo-2H-isoquinoline-4-sulfonyl chloride has a molecular weight of 243.67 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2H-isoquinoline-4-sulfonyl chloride is sourced from PubChem (CID 86598072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).