(3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

C18H19NO6S — CID 162661979

IUPAC(3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1OC
InChIInChI=1S/C18H19NO6S/c1-23-16-10-7-14(12-17(16)24-2)25-26(21,22)15-8-5-13(6-9-15)19-11-3-4-18(19)20/h5-10,12H,3-4,11H2,1-2H3
InChIKeyPOGZGVLZFYMDHE-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.60
Rot. Bonds6

About (3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

(3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate (PubChem CID 162661979) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
PubChem CID162661979
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name(3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1OC
InChIInChI=1S/C18H19NO6S/c1-23-16-10-7-14(12-17(16)24-2)25-26(21,22)15-8-5-13(6-9-15)19-11-3-4-18(19)20/h5-10,12H,3-4,11H2,1-2H3
InChIKeyPOGZGVLZFYMDHE-UHFFFAOYSA-N
XLogP2.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The IUPAC name of (3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate (CID 162661979) is (3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate is COc1ccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The InChIKey is POGZGVLZFYMDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-23-16-10-7-14(12-17(16)24-2)25-26(21,22)15-8-5-13(6-9-15)19-11-3-4-18(19)20/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
(3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate has a molecular weight of 377.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 162661979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).