2-methoxyethanol;4-methylbenzenesulfonic acid

C10H16O5S — CID 86185124

IUPAC2-methoxyethanol;4-methylbenzenesulfonic acid
SMILESCOCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C3H8O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4/h2-5H,1H3,(H,8,9,10);4H,2-3H2,1H3
InChIKeyMPZYGPSHPYOZMD-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.87
Rot. Bonds3

About 2-methoxyethanol;4-methylbenzenesulfonic acid

2-methoxyethanol;4-methylbenzenesulfonic acid (PubChem CID 86185124) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-methoxyethanol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-methoxyethanol;4-methylbenzenesulfonic acid
PubChem CID86185124
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name2-methoxyethanol;4-methylbenzenesulfonic acid
SMILESCOCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C3H8O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4/h2-5H,1H3,(H,8,9,10);4H,2-3H2,1H3
InChIKeyMPZYGPSHPYOZMD-UHFFFAOYSA-N
XLogP0.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;4-methylbenzenesulfonic acid
CID 175508150
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
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
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethanol;4-methylbenzenesulfonic acid?
The IUPAC name of 2-methoxyethanol;4-methylbenzenesulfonic acid (CID 86185124) is 2-methoxyethanol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-methoxyethanol;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-methoxyethanol;4-methylbenzenesulfonic acid is COCCO.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-methoxyethanol;4-methylbenzenesulfonic acid?
The InChIKey is MPZYGPSHPYOZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C3H8O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4/h2-5H,1H3,(H,8,9,10);4H,2-3H2,1H3.
What are the key properties of 2-methoxyethanol;4-methylbenzenesulfonic acid?
2-methoxyethanol;4-methylbenzenesulfonic acid has a molecular weight of 248.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethanol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86185124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).