4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine

C16H21NO3S2 — CID 57373093

IUPAC4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)O)cc1.c1csc(CC2CCNC2)c1
InChIInChI=1S/C9H13NS.C7H8O3S/c1-2-9(11-5-1)6-8-3-4-10-7-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,8,10H,3-4,6-7H2;2-5H,1H3,(H,8,9,10)
InChIKeyCXCOLOMWHCDDLA-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.14
Rot. Bonds3

About 4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine

4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine (PubChem CID 57373093) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine
PubChem CID57373093
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)O)cc1.c1csc(CC2CCNC2)c1
InChIInChI=1S/C9H13NS.C7H8O3S/c1-2-9(11-5-1)6-8-3-4-10-7-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,8,10H,3-4,6-7H2;2-5H,1H3,(H,8,9,10)
InChIKeyCXCOLOMWHCDDLA-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine?
The IUPAC name of 4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine (CID 57373093) is 4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine?
The canonical SMILES for 4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine is Cc1ccc(S(=O)(=O)O)cc1.c1csc(CC2CCNC2)c1.
What is the InChIKey of 4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine?
The InChIKey is CXCOLOMWHCDDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.C7H8O3S/c1-2-9(11-5-1)6-8-3-4-10-7-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,8,10H,3-4,6-7H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine?
4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine has a molecular weight of 339.48 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine is sourced from PubChem (CID 57373093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).