4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine

C17H16N2O3S — CID 118437639

IUPAC4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C7H8O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H;2-5H,1H3,(H,8,9,10)
InChIKeyPXGDUGNMVRZXAX-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.39
Rot. Bonds2

About 4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine

4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine (PubChem CID 118437639) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine
PubChem CID118437639
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C7H8O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H;2-5H,1H3,(H,8,9,10)
InChIKeyPXGDUGNMVRZXAX-UHFFFAOYSA-N
XLogP3.39
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 162157785
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CID 6371597
CID 6371597
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CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
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CID 87973171
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
azulene;4-methylbenzenesulfonic acid
CID 172756596
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CID 175273136

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine?
The IUPAC name of 4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine (CID 118437639) is 4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine is Cc1ccc(S(=O)(=O)O)cc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine?
The InChIKey is PXGDUGNMVRZXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C7H8O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine?
4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine has a molecular weight of 328.39 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine is sourced from PubChem (CID 118437639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).