2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate

C11H23O5S- — CID 20656404

IUPAC2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate
SMILESCCCCC(C)OCC(C)OCCS(=O)(=O)[O-]
InChIInChI=1S/C11H24O5S/c1-4-5-6-10(2)16-9-11(3)15-7-8-17(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/p-1
InChIKeyUDQXKSDSJOHMAX-UHFFFAOYSA-M
MW267.37 g/mol
LogP1.53
Rot. Bonds10

About 2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate

2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate (PubChem CID 20656404) has the molecular formula C11H23O5S- and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate.

Molecular Properties

Compound Name2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate
PubChem CID20656404
Molecular FormulaC11H23O5S-
Molecular Weight267.37 g/mol
Exact Mass267.13
IUPAC Name2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate
SMILESCCCCC(C)OCC(C)OCCS(=O)(=O)[O-]
InChIInChI=1S/C11H24O5S/c1-4-5-6-10(2)16-9-11(3)15-7-8-17(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/p-1
InChIKeyUDQXKSDSJOHMAX-UHFFFAOYSA-M
XLogP1.53
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate?
The IUPAC name of 2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate (CID 20656404) is 2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate.
What is the SMILES notation for 2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate?
The canonical SMILES for 2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate is CCCCC(C)OCC(C)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate?
The InChIKey is UDQXKSDSJOHMAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24O5S/c1-4-5-6-10(2)16-9-11(3)15-7-8-17(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/p-1.
What are the key properties of 2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate?
2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate has a molecular weight of 267.37 g/mol, XLogP of 1.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexan-2-yloxypropan-2-yloxy)ethanesulfonate is sourced from PubChem (CID 20656404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).