2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid

C14H17NO5S2 — CID 168667116

IUPAC2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid
SMILESCC(=O)SCC1CC(=O)N(c2ccc(C)cc2S(=O)(=O)O)C1
InChIInChI=1S/C14H17NO5S2/c1-9-3-4-12(13(5-9)22(18,19)20)15-7-11(6-14(15)17)8-21-10(2)16/h3-5,11H,6-8H2,1-2H3,(H,18,19,20)
InChIKeyKJTKZADDNGWJAX-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.87
Rot. Bonds4

About 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid

2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid (PubChem CID 168667116) has the molecular formula C14H17NO5S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid
PubChem CID168667116
Molecular FormulaC14H17NO5S2
Molecular Weight343.43 g/mol
Exact Mass343.05
IUPAC Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid
SMILESCC(=O)SCC1CC(=O)N(c2ccc(C)cc2S(=O)(=O)O)C1
InChIInChI=1S/C14H17NO5S2/c1-9-3-4-12(13(5-9)22(18,19)20)15-7-11(6-14(15)17)8-21-10(2)16/h3-5,11H,6-8H2,1-2H3,(H,18,19,20)
InChIKeyKJTKZADDNGWJAX-UHFFFAOYSA-N
XLogP1.87
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid (CID 168667116) is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid is CC(=O)SCC1CC(=O)N(c2ccc(C)cc2S(=O)(=O)O)C1.
What is the InChIKey of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid?
The InChIKey is KJTKZADDNGWJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S2/c1-9-3-4-12(13(5-9)22(18,19)20)15-7-11(6-14(15)17)8-21-10(2)16/h3-5,11H,6-8H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid?
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid has a molecular weight of 343.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 168667116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).