2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid

C15H26O6S — CID 86627878

IUPAC2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid
SMILESCOC(C)COCC(C)OC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H18O3.C7H8O3S/c1-7(9-3)5-11-6-8(2)10-4;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyIINLDMAHZSRLEY-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.31
Rot. Bonds7

About 2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid

2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid (PubChem CID 86627878) has the molecular formula C15H26O6S and a molecular weight of 334.43 g/mol. Its IUPAC name is 2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid
PubChem CID86627878
Molecular FormulaC15H26O6S
Molecular Weight334.43 g/mol
Exact Mass334.15
IUPAC Name2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid
SMILESCOC(C)COCC(C)OC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H18O3.C7H8O3S/c1-7(9-3)5-11-6-8(2)10-4;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyIINLDMAHZSRLEY-UHFFFAOYSA-N
XLogP2.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic 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
CID 157221593
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid?
The IUPAC name of 2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid (CID 86627878) is 2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid is COC(C)COCC(C)OC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid?
The InChIKey is IINLDMAHZSRLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3.C7H8O3S/c1-7(9-3)5-11-6-8(2)10-4;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid?
2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid has a molecular weight of 334.43 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86627878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).