(1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine

C16H17N2O5PS — CID 102059176

IUPAC(1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine
SMILESCOP(=O)(OC)[C@H]1c2ccccc2C=NN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17N2O5PS/c1-22-24(19,23-2)16-15-11-7-6-8-13(15)12-17-18(16)25(20,21)14-9-4-3-5-10-14/h3-12,16H,1-2H3/t16-/m0/s1
InChIKeyFCNAYYNUZXBYQM-INIZCTEOSA-N
MW380.36 g/mol
LogP3.21
Rot. Bonds5

About (1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine

(1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine (PubChem CID 102059176) has the molecular formula C16H17N2O5PS and a molecular weight of 380.36 g/mol. Its IUPAC name is (1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine.

Molecular Properties

Compound Name(1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine
PubChem CID102059176
Molecular FormulaC16H17N2O5PS
Molecular Weight380.36 g/mol
Exact Mass380.06
IUPAC Name(1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine
SMILESCOP(=O)(OC)[C@H]1c2ccccc2C=NN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17N2O5PS/c1-22-24(19,23-2)16-15-11-7-6-8-13(15)12-17-18(16)25(20,21)14-9-4-3-5-10-14/h3-12,16H,1-2H3/t16-/m0/s1
InChIKeyFCNAYYNUZXBYQM-INIZCTEOSA-N
XLogP3.21
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine?
The IUPAC name of (1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine (CID 102059176) is (1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine.
What is the SMILES notation for (1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine?
The canonical SMILES for (1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine is COP(=O)(OC)[C@H]1c2ccccc2C=NN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine?
The InChIKey is FCNAYYNUZXBYQM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17N2O5PS/c1-22-24(19,23-2)16-15-11-7-6-8-13(15)12-17-18(16)25(20,21)14-9-4-3-5-10-14/h3-12,16H,1-2H3/t16-/m0/s1.
What are the key properties of (1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine?
(1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine has a molecular weight of 380.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine is sourced from PubChem (CID 102059176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).