4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine

C16H21NO3S — CID 175852128

IUPAC4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine
SMILESCCCc1ncccc1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H13N.C7H8O3S/c1-3-5-9-8(2)6-4-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10/h4,6-7H,3,5H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyADBRJDHYNNXULC-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.58
Rot. Bonds3

About 4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine

4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine (PubChem CID 175852128) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine
PubChem CID175852128
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine
SMILESCCCc1ncccc1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H13N.C7H8O3S/c1-3-5-9-8(2)6-4-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10/h4,6-7H,3,5H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyADBRJDHYNNXULC-UHFFFAOYSA-N
XLogP3.58
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.58
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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Related Compounds

2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid
CID 162332170
2-hexyl-3-methylpyridine;methanesulfonic acid
CID 174850851
1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid
CID 175780532
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine
CID 118437639
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
azane;2-butyl-3-methylpyridine
CID 175305988
bis(4-(3-methyl-2-pyridinyl)butan-1-amine);sulfuric acid
CID 173404341
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine?
The IUPAC name of 4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine (CID 175852128) is 4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine?
The canonical SMILES for 4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine is CCCc1ncccc1C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine?
The InChIKey is ADBRJDHYNNXULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C7H8O3S/c1-3-5-9-8(2)6-4-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10/h4,6-7H,3,5H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine?
4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine has a molecular weight of 307.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine is sourced from PubChem (CID 175852128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).