(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate

C12H14NO4S- — CID 58755397

IUPAC(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate
SMILESC[C@H](c1ccc(N2CCCC2=O)cc1)S(=O)(=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-9(18(15,16)17)10-4-6-11(7-5-10)13-8-2-3-12(13)14/h4-7,9H,2-3,8H2,1H3,(H,15,16,17)/p-1/t9-/m1/s1
InChIKeySGPYDCPJRGQKAT-SECBINFHSA-M
MW268.31 g/mol
LogP1.42
Rot. Bonds3

About (1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate

(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate (PubChem CID 58755397) has the molecular formula C12H14NO4S- and a molecular weight of 268.31 g/mol. Its IUPAC name is (1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate.

Molecular Properties

Compound Name(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate
PubChem CID58755397
Molecular FormulaC12H14NO4S-
Molecular Weight268.31 g/mol
Exact Mass268.06
IUPAC Name(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate
SMILESC[C@H](c1ccc(N2CCCC2=O)cc1)S(=O)(=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-9(18(15,16)17)10-4-6-11(7-5-10)13-8-2-3-12(13)14/h4-7,9H,2-3,8H2,1H3,(H,15,16,17)/p-1/t9-/m1/s1
InChIKeySGPYDCPJRGQKAT-SECBINFHSA-M
XLogP1.42
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1-aminoethyl)phenyl]pyrrolidin-2-one
CID 50987521
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
N-[(2R)-3-methylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 41200777
1-[4-[(1R)-1-aminopropyl]phenyl]pyrrolidin-2-one
CID 79015875
N-[1-(3,4-difluorophenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 51249075
ethane;1-(4-methylphenyl)pyrrolidin-2-one
CID 143607645
1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one
CID 144718522
1-[4-(hydroxymethylsulfonyl)phenyl]pyrrolidin-2-one
CID 736863
4-(2-oxopyrrolidin-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 8823939
4-(2-oxopyrrolidin-1-yl)-N-pentan-2-ylbenzenesulfonamide
CID 43886220
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
N-[(2R)-butan-2-yl]-4-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 42346693

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate?
The IUPAC name of (1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate (CID 58755397) is (1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate.
What is the SMILES notation for (1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate?
The canonical SMILES for (1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate is C[C@H](c1ccc(N2CCCC2=O)cc1)S(=O)(=O)[O-].
What is the InChIKey of (1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate?
The InChIKey is SGPYDCPJRGQKAT-SECBINFHSA-M. The full InChI is InChI=1S/C12H15NO4S/c1-9(18(15,16)17)10-4-6-11(7-5-10)13-8-2-3-12(13)14/h4-7,9H,2-3,8H2,1H3,(H,15,16,17)/p-1/t9-/m1/s1.
What are the key properties of (1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate?
(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate has a molecular weight of 268.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate is sourced from PubChem (CID 58755397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).