2-hexan-2-yloxyethanesulfonate

C8H17O4S- — CID 20656406

IUPAC2-hexan-2-yloxyethanesulfonate
SMILESCCCCC(C)OCCS(=O)(=O)[O-]
InChIInChI=1S/C8H18O4S/c1-3-4-5-8(2)12-6-7-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/p-1
InChIKeyPZFVWEHOFSWKFO-UHFFFAOYSA-M
MW209.29 g/mol
LogP1.13
Rot. Bonds7

About 2-hexan-2-yloxyethanesulfonate

2-hexan-2-yloxyethanesulfonate (PubChem CID 20656406) has the molecular formula C8H17O4S- and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-hexan-2-yloxyethanesulfonate.

Molecular Properties

Compound Name2-hexan-2-yloxyethanesulfonate
PubChem CID20656406
Molecular FormulaC8H17O4S-
Molecular Weight209.29 g/mol
Exact Mass209.09
IUPAC Name2-hexan-2-yloxyethanesulfonate
SMILESCCCCC(C)OCCS(=O)(=O)[O-]
InChIInChI=1S/C8H18O4S/c1-3-4-5-8(2)12-6-7-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/p-1
InChIKeyPZFVWEHOFSWKFO-UHFFFAOYSA-M
XLogP1.13
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexan-2-yloxyethanesulfonate?
The IUPAC name of 2-hexan-2-yloxyethanesulfonate (CID 20656406) is 2-hexan-2-yloxyethanesulfonate.
What is the SMILES notation for 2-hexan-2-yloxyethanesulfonate?
The canonical SMILES for 2-hexan-2-yloxyethanesulfonate is CCCCC(C)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-hexan-2-yloxyethanesulfonate?
The InChIKey is PZFVWEHOFSWKFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S/c1-3-4-5-8(2)12-6-7-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/p-1.
What are the key properties of 2-hexan-2-yloxyethanesulfonate?
2-hexan-2-yloxyethanesulfonate has a molecular weight of 209.29 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-2-yloxyethanesulfonate is sourced from PubChem (CID 20656406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).