2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

C19H19NO4S — CID 18096724

IUPAC2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESO=C1CCCN1c1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C19H19NO4S/c21-19-5-2-12-20(19)16-7-10-18(11-8-16)25(22,23)24-17-9-6-14-3-1-4-15(14)13-17/h6-11,13H,1-5,12H2
InChIKeyIUSLVVKGJFRAEZ-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.07
Rot. Bonds4

About 2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate (PubChem CID 18096724) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
PubChem CID18096724
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESO=C1CCCN1c1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C19H19NO4S/c21-19-5-2-12-20(19)16-7-10-18(11-8-16)25(22,23)24-17-9-6-14-3-1-4-15(14)13-17/h6-11,13H,1-5,12H2
InChIKeyIUSLVVKGJFRAEZ-UHFFFAOYSA-N
XLogP3.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate
CID 46633610
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate
CID 26542603
[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 24510842
5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
CID 110504269
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
(2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 2817313
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 26540045
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate
CID 75478912
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate
CID 26542625
naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 52769070
1-[4-(hydroxymethylsulfonyl)phenyl]pyrrolidin-2-one
CID 736863

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate (CID 18096724) is 2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate is O=C1CCCN1c1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The InChIKey is IUSLVVKGJFRAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c21-19-5-2-12-20(19)16-7-10-18(11-8-16)25(22,23)24-17-9-6-14-3-1-4-15(14)13-17/h6-11,13H,1-5,12H2.
What are the key properties of 2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate has a molecular weight of 357.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 18096724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).