1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid

C14H24O7S — CID 158908873

IUPAC1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid
SMILESCC(O)COCCOCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H16O4.C7H8O3S/c1-7(9)6-11-5-4-10-3-2-8;1-6-2-4-7(5-3-6)11(8,9)10/h7-9H,2-6H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyJGJTXXOCEJMMCR-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.63
Rot. Bonds8

About 1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid

1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid (PubChem CID 158908873) has the molecular formula C14H24O7S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid
PubChem CID158908873
Molecular FormulaC14H24O7S
Molecular Weight336.41 g/mol
Exact Mass336.12
IUPAC Name1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid
SMILESCC(O)COCCOCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H16O4.C7H8O3S/c1-7(9)6-11-5-4-10-3-2-8;1-6-2-4-7(5-3-6)11(8,9)10/h7-9H,2-6H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyJGJTXXOCEJMMCR-UHFFFAOYSA-N
XLogP0.63
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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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
1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid
CID 175345739
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
2-[2-[2-methoxy-2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethanol
CID 69492718
2-methoxyethanol;4-methylbenzenesulfonic acid
CID 86185124
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711
1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol
CID 86587580
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
CID 91824235
2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid
CID 86627878
4-[2-(2-hydroxyethoxy)ethoxy]benzenesulfonic acid
CID 21471088

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid (CID 158908873) is 1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid is CC(O)COCCOCCO.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid?
The InChIKey is JGJTXXOCEJMMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4.C7H8O3S/c1-7(9)6-11-5-4-10-3-2-8;1-6-2-4-7(5-3-6)11(8,9)10/h7-9H,2-6H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid?
1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid has a molecular weight of 336.41 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 158908873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).