1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C16H26O7S — CID 171617041

IUPAC1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCOCCOCCOCCOC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H26O7S/c1-14-4-6-16(7-5-14)24(17,18)23-15(2)22-13-12-21-11-10-20-9-8-19-3/h4-7,15H,8-13H2,1-3H3
InChIKeyHGVBCPZPSGWQBR-UHFFFAOYSA-N
MW362.44 g/mol
LogP1.74
Rot. Bonds13

About 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 171617041) has the molecular formula C16H26O7S and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID171617041
Molecular FormulaC16H26O7S
Molecular Weight362.44 g/mol
Exact Mass362.14
IUPAC Name1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCOCCOCCOCCOC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H26O7S/c1-14-4-6-16(7-5-14)24(17,18)23-15(2)22-13-12-21-11-10-20-9-8-19-3/h4-7,15H,8-13H2,1-3H3
InChIKeyHGVBCPZPSGWQBR-UHFFFAOYSA-N
XLogP1.74
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
[(2R)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745312
[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745313
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2-dimethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148298
[(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate
CID 59366827
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate
CID 156866600
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 171617041) is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is COCCOCCOCCOC(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is HGVBCPZPSGWQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7S/c1-14-4-6-16(7-5-14)24(17,18)23-15(2)22-13-12-21-11-10-20-9-8-19-3/h4-7,15H,8-13H2,1-3H3.
What are the key properties of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 362.44 g/mol, XLogP of 1.74, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171617041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).