5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride

C9H9BrClNO2S — CID 170912070

IUPAC5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride
SMILESO=S(=O)(Cl)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C9H9BrClNO2S/c10-9-3-1-2-7-6-12(15(11,13)14)5-4-8(7)9/h1-3H,4-6H2
InChIKeyKERBRARIKXUICD-UHFFFAOYSA-N
MW310.60 g/mol
LogP2.29
Rot. Bonds1

About 5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride

5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride (PubChem CID 170912070) has the molecular formula C9H9BrClNO2S and a molecular weight of 310.60 g/mol. Its IUPAC name is 5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride
PubChem CID170912070
Molecular FormulaC9H9BrClNO2S
Molecular Weight310.60 g/mol
Exact Mass308.92
IUPAC Name5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride
SMILESO=S(=O)(Cl)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C9H9BrClNO2S/c10-9-3-1-2-7-6-12(15(11,13)14)5-4-8(7)9/h1-3H,4-6H2
InChIKeyKERBRARIKXUICD-UHFFFAOYSA-N
XLogP2.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.60
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride?
The IUPAC name of 5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride (CID 170912070) is 5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride.
What is the SMILES notation for 5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride?
The canonical SMILES for 5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride is O=S(=O)(Cl)N1CCc2c(Br)cccc2C1.
What is the InChIKey of 5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride?
The InChIKey is KERBRARIKXUICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO2S/c10-9-3-1-2-7-6-12(15(11,13)14)5-4-8(7)9/h1-3H,4-6H2.
What are the key properties of 5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride?
5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride has a molecular weight of 310.60 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride is sourced from PubChem (CID 170912070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).