2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline

C19H22NO5PS — CID 15273064

IUPAC2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline
SMILESCCOP(=O)(OCC)C1c2ccccc2C=CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22NO5PS/c1-3-24-26(21,25-4-2)19-18-13-9-8-10-16(18)14-15-20(19)27(22,23)17-11-6-5-7-12-17/h5-15,19H,3-4H2,1-2H3
InChIKeyKWCGBJPLXBDPAH-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.63
Rot. Bonds7

About 2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline

2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline (PubChem CID 15273064) has the molecular formula C19H22NO5PS and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline
PubChem CID15273064
Molecular FormulaC19H22NO5PS
Molecular Weight407.43 g/mol
Exact Mass407.10
IUPAC Name2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline
SMILESCCOP(=O)(OCC)C1c2ccccc2C=CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22NO5PS/c1-3-24-26(21,25-4-2)19-18-13-9-8-10-16(18)14-15-20(19)27(22,23)17-11-6-5-7-12-17/h5-15,19H,3-4H2,1-2H3
InChIKeyKWCGBJPLXBDPAH-UHFFFAOYSA-N
XLogP4.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline?
The IUPAC name of 2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline (CID 15273064) is 2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline.
What is the SMILES notation for 2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline?
The canonical SMILES for 2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline is CCOP(=O)(OCC)C1c2ccccc2C=CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline?
The InChIKey is KWCGBJPLXBDPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22NO5PS/c1-3-24-26(21,25-4-2)19-18-13-9-8-10-16(18)14-15-20(19)27(22,23)17-11-6-5-7-12-17/h5-15,19H,3-4H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline?
2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline has a molecular weight of 407.43 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline is sourced from PubChem (CID 15273064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).