1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide

C16H27BrNO2PS — CID 160668943

IUPAC1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide
SMILESC=CC[NH+]1CCc2ccccc2C1.C=CS(=O)(=O)CC.P.[Br-]
InChIInChI=1S/C12H15N.C4H8O2S.BrH.H3P/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13;1-3-7(5,6)4-2;;/h2-6H,1,7-10H2;3H,1,4H2,2H3;1H;1H3
InChIKeyHKBJVNOIJKNUSD-UHFFFAOYSA-N
MW408.34 g/mol
LogP-1.56
Rot. Bonds4

About 1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide

1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide (PubChem CID 160668943) has the molecular formula C16H27BrNO2PS and a molecular weight of 408.34 g/mol. Its IUPAC name is 1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide.

Molecular Properties

Compound Name1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide
PubChem CID160668943
Molecular FormulaC16H27BrNO2PS
Molecular Weight408.34 g/mol
Exact Mass407.07
IUPAC Name1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide
SMILESC=CC[NH+]1CCc2ccccc2C1.C=CS(=O)(=O)CC.P.[Br-]
InChIInChI=1S/C12H15N.C4H8O2S.BrH.H3P/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13;1-3-7(5,6)4-2;;/h2-6H,1,7-10H2;3H,1,4H2,2H3;1H;1H3
InChIKeyHKBJVNOIJKNUSD-UHFFFAOYSA-N
XLogP-1.56
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide?
The IUPAC name of 1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide (CID 160668943) is 1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide.
What is the SMILES notation for 1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide?
The canonical SMILES for 1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide is C=CC[NH+]1CCc2ccccc2C1.C=CS(=O)(=O)CC.P.[Br-].
What is the InChIKey of 1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide?
The InChIKey is HKBJVNOIJKNUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C4H8O2S.BrH.H3P/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13;1-3-7(5,6)4-2;;/h2-6H,1,7-10H2;3H,1,4H2,2H3;1H;1H3.
What are the key properties of 1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide?
1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide has a molecular weight of 408.34 g/mol, XLogP of -1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylsulfonylethane;phosphane;2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide is sourced from PubChem (CID 160668943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).