3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine

C16H17FN2O3S — CID 174857376

IUPAC3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine
SMILESCc1ccc(S(=O)(=O)O)cc1.Fc1cc[nH]c1.c1ccncc1
InChIInChI=1S/C7H8O3S.C5H5N.C4H4FN/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1;5-4-1-2-6-3-4/h2-5H,1H3,(H,8,9,10);1-5H;1-3,6H
InChIKeyMYPXQQNLNJPDRN-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.48
Rot. Bonds1

About 3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine

3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine (PubChem CID 174857376) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine.

Molecular Properties

Compound Name3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine
PubChem CID174857376
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine
SMILESCc1ccc(S(=O)(=O)O)cc1.Fc1cc[nH]c1.c1ccncc1
InChIInChI=1S/C7H8O3S.C5H5N.C4H4FN/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1;5-4-1-2-6-3-4/h2-5H,1H3,(H,8,9,10);1-5H;1-3,6H
InChIKeyMYPXQQNLNJPDRN-UHFFFAOYSA-N
XLogP3.48
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine?
The IUPAC name of 3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine (CID 174857376) is 3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine.
What is the SMILES notation for 3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine?
The canonical SMILES for 3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine is Cc1ccc(S(=O)(=O)O)cc1.Fc1cc[nH]c1.c1ccncc1.
What is the InChIKey of 3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine?
The InChIKey is MYPXQQNLNJPDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H5N.C4H4FN/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1;5-4-1-2-6-3-4/h2-5H,1H3,(H,8,9,10);1-5H;1-3,6H.
What are the key properties of 3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine?
3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine has a molecular weight of 336.39 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1H-pyrrole;4-methylbenzenesulfonic acid;pyridine is sourced from PubChem (CID 174857376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).