4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol

C18H24O6S — CID 86136582

IUPAC4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCOCCOCc1ccccc1
InChIInChI=1S/C11H16O3.C7H8O3S/c12-6-7-13-8-9-14-10-11-4-2-1-3-5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,12H,6-10H2;2-5H,1H3,(H,8,9,10)
InChIKeyYERLLPXLLBJSEW-UHFFFAOYSA-N
MW368.45 g/mol
LogP2.45
Rot. Bonds8

About 4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol

4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol (PubChem CID 86136582) has the molecular formula C18H24O6S and a molecular weight of 368.45 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
PubChem CID86136582
Molecular FormulaC18H24O6S
Molecular Weight368.45 g/mol
Exact Mass368.13
IUPAC Name4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCOCCOCc1ccccc1
InChIInChI=1S/C11H16O3.C7H8O3S/c12-6-7-13-8-9-14-10-11-4-2-1-3-5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,12H,6-10H2;2-5H,1H3,(H,8,9,10)
InChIKeyYERLLPXLLBJSEW-UHFFFAOYSA-N
XLogP2.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol?
The IUPAC name of 4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol (CID 86136582) is 4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol is Cc1ccc(S(=O)(=O)O)cc1.OCCOCCOCc1ccccc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol?
The InChIKey is YERLLPXLLBJSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C7H8O3S/c12-6-7-13-8-9-14-10-11-4-2-1-3-5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,12H,6-10H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol?
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol has a molecular weight of 368.45 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol is sourced from PubChem (CID 86136582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).