(2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

C16H14ClNO4S — CID 2817313

IUPAC(2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESO=C1CCCN1c1ccc(S(=O)(=O)Oc2ccccc2Cl)cc1
InChIInChI=1S/C16H14ClNO4S/c17-14-4-1-2-5-15(14)22-23(20,21)13-9-7-12(8-10-13)18-11-3-6-16(18)19/h1-2,4-5,7-10H,3,6,11H2
InChIKeyMIOADHXJSYILIX-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.23
Rot. Bonds4

About (2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

(2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate (PubChem CID 2817313) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is (2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
PubChem CID2817313
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name(2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESO=C1CCCN1c1ccc(S(=O)(=O)Oc2ccccc2Cl)cc1
InChIInChI=1S/C16H14ClNO4S/c17-14-4-1-2-5-15(14)22-23(20,21)13-9-7-12(8-10-13)18-11-3-6-16(18)19/h1-2,4-5,7-10H,3,6,11H2
InChIKeyMIOADHXJSYILIX-UHFFFAOYSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.23
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

ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate
CID 18096728
2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 18096724
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8823558
2-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686374
4-(2-oxopyrrolidin-1-yl)-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 8823611
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate
CID 26542603
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
N-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8822397
N-(2-chloro-4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8822523
N-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 614231
1-[4-(hydroxymethylsulfonyl)phenyl]pyrrolidin-2-one
CID 736863

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The IUPAC name of (2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate (CID 2817313) is (2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The canonical SMILES for (2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate is O=C1CCCN1c1ccc(S(=O)(=O)Oc2ccccc2Cl)cc1.
What is the InChIKey of (2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The InChIKey is MIOADHXJSYILIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c17-14-4-1-2-5-15(14)22-23(20,21)13-9-7-12(8-10-13)18-11-3-6-16(18)19/h1-2,4-5,7-10H,3,6,11H2.
What are the key properties of (2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
(2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate has a molecular weight of 351.81 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 2817313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).