2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate

C22H35O11S- — CID 101117850

IUPAC2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate
SMILESCOCCOCCOCCOCCOCCOCCOCCC(=O)c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C22H36O11S/c1-27-8-9-29-12-13-31-16-17-33-19-18-32-15-14-30-11-10-28-7-6-21(23)20-4-2-3-5-22(20)34(24,25)26/h2-5H,6-19H2,1H3,(H,24,25,26)/p-1
InChIKeyHXEWXNSCNBAZNF-UHFFFAOYSA-M
MW507.58 g/mol
LogP0.91
Rot. Bonds23

About 2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate

2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate (PubChem CID 101117850) has the molecular formula C22H35O11S- and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate.

Molecular Properties

Compound Name2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate
PubChem CID101117850
Molecular FormulaC22H35O11S-
Molecular Weight507.58 g/mol
Exact Mass507.19
IUPAC Name2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate
SMILESCOCCOCCOCCOCCOCCOCCOCCC(=O)c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C22H36O11S/c1-27-8-9-29-12-13-31-16-17-33-19-18-32-15-14-30-11-10-28-7-6-21(23)20-4-2-3-5-22(20)34(24,25)26/h2-5H,6-19H2,1H3,(H,24,25,26)/p-1
InChIKeyHXEWXNSCNBAZNF-UHFFFAOYSA-M
XLogP0.91
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

3-(2-methoxyethoxy)-1-naphthalen-1-ylpropan-1-one
CID 113236326
1-(2,3-dimethylphenyl)-3-(2-methoxyethoxy)propan-1-one
CID 102927472
trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate
CID 102181568
potassium 2-propoxycarbonylbenzenesulfonate
CID 87060428
3-ethoxy-1-(2-sulfanylphenyl)propan-1-one
CID 91339079
1-(2,6-difluorophenyl)-3-(2-methoxyethoxy)propan-1-one
CID 102927411
3-butoxy-1-(2-methoxyphenyl)propan-1-one
CID 55096402
2-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 81241088
sodium 2-prop-1-en-2-ylbenzenesulfonate
CID 23706375
2-methoxyethyl 2-chlorosulfonylbenzoate
CID 11572692
sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate
CID 59163479
3-methoxy-1-phenylpropan-1-one
CID 10942788

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate?
The IUPAC name of 2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate (CID 101117850) is 2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate.
What is the SMILES notation for 2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate?
The canonical SMILES for 2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate is COCCOCCOCCOCCOCCOCCOCCC(=O)c1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate?
The InChIKey is HXEWXNSCNBAZNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H36O11S/c1-27-8-9-29-12-13-31-16-17-33-19-18-32-15-14-30-11-10-28-7-6-21(23)20-4-2-3-5-22(20)34(24,25)26/h2-5H,6-19H2,1H3,(H,24,25,26)/p-1.
What are the key properties of 2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate?
2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate has a molecular weight of 507.58 g/mol, XLogP of 0.91, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate is sourced from PubChem (CID 101117850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).