4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid

C15H21NO6S2 — CID 175013185

IUPAC4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)CCCN1C=CC=CC1
InChIInChI=1S/C8H13NO3S.C7H8O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5H,4,6-8H2,(H,10,11,12);2-5H,1H3,(H,8,9,10)
InChIKeyINWOMYJAHJMQDY-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.89
Rot. Bonds5

About 4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid

4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid (PubChem CID 175013185) has the molecular formula C15H21NO6S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid
PubChem CID175013185
Molecular FormulaC15H21NO6S2
Molecular Weight375.47 g/mol
Exact Mass375.08
IUPAC Name4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)CCCN1C=CC=CC1
InChIInChI=1S/C8H13NO3S.C7H8O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5H,4,6-8H2,(H,10,11,12);2-5H,1H3,(H,8,9,10)
InChIKeyINWOMYJAHJMQDY-UHFFFAOYSA-N
XLogP1.89
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine
CID 162327597
1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
CID 173078348
4-methylbenzenesulfonic acid
CID 157221593
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
CID 174906160
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid?
The IUPAC name of 4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid (CID 175013185) is 4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)CCCN1C=CC=CC1.
What is the InChIKey of 4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid?
The InChIKey is INWOMYJAHJMQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S.C7H8O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5H,4,6-8H2,(H,10,11,12);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid?
4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid has a molecular weight of 375.47 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;3-(2H-pyridin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 175013185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).