4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol

C11H17NO4S — CID 86614635

IUPAC4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)O)cc1.O[C@@H]1CCNC1
InChIInChI=1S/C7H8O3S.C4H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;6-4-1-2-5-3-4/h2-5H,1H3,(H,8,9,10);4-6H,1-3H2/t;4-/m.1/s1
InChIKeyKZHKKPBXHQNTTQ-FZSMXKCYSA-N
MW259.33 g/mol
LogP0.58
Rot. Bonds1

About 4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol

4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol (PubChem CID 86614635) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
PubChem CID86614635
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)O)cc1.O[C@@H]1CCNC1
InChIInChI=1S/C7H8O3S.C4H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;6-4-1-2-5-3-4/h2-5H,1H3,(H,8,9,10);4-6H,1-3H2/t;4-/m.1/s1
InChIKeyKZHKKPBXHQNTTQ-FZSMXKCYSA-N
XLogP0.58
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide
CID 172751245
1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)
CID 171329340
pyrrolidin-3-ol;1,2-xylene
CID 142175106
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
(3R)-3-(4-methylphenyl)sulfonylpyrrolidine
CID 7016814
4-methylbenzenesulfonic acid;3-(thiophen-2-ylmethyl)pyrrolidine
CID 57373093
2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid
CID 11403348

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol?
The IUPAC name of 4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol (CID 86614635) is 4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol?
The canonical SMILES for 4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol is Cc1ccc(S(=O)(=O)O)cc1.O[C@@H]1CCNC1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol?
The InChIKey is KZHKKPBXHQNTTQ-FZSMXKCYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;6-4-1-2-5-3-4/h2-5H,1H3,(H,8,9,10);4-6H,1-3H2/t;4-/m.1/s1.
What are the key properties of 4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol?
4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol has a molecular weight of 259.33 g/mol, XLogP of 0.58, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol is sourced from PubChem (CID 86614635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).