4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid

C16H23NO4S — CID 18724688

IUPAC4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid
SMILESCCC(CC(C)c1ccc(S(=O)(=O)O)cc1)N1CCCC1=O
InChIInChI=1S/C16H23NO4S/c1-3-14(17-10-4-5-16(17)18)11-12(2)13-6-8-15(9-7-13)22(19,20)21/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,19,20,21)
InChIKeyUXOALYYRYQMVBI-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.83
Rot. Bonds6

About 4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid

4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid (PubChem CID 18724688) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid
PubChem CID18724688
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid
SMILESCCC(CC(C)c1ccc(S(=O)(=O)O)cc1)N1CCCC1=O
InChIInChI=1S/C16H23NO4S/c1-3-14(17-10-4-5-16(17)18)11-12(2)13-6-8-15(9-7-13)22(19,20)21/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,19,20,21)
InChIKeyUXOALYYRYQMVBI-UHFFFAOYSA-N
XLogP2.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid (CID 18724688) is 4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid is CCC(CC(C)c1ccc(S(=O)(=O)O)cc1)N1CCCC1=O.
What is the InChIKey of 4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid?
The InChIKey is UXOALYYRYQMVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-14(17-10-4-5-16(17)18)11-12(2)13-6-8-15(9-7-13)22(19,20)21/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid?
4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid has a molecular weight of 325.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 18724688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).