1-fluoro-2-hexoxyethanesulfonic acid

C8H17FO4S — CID 170725112

IUPAC1-fluoro-2-hexoxyethanesulfonic acid
SMILESCCCCCCOCC(F)S(=O)(=O)O
InChIInChI=1S/C8H17FO4S/c1-2-3-4-5-6-13-7-8(9)14(10,11)12/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeyVIEMLFKJAKBFAU-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.77
Rot. Bonds8

About 1-fluoro-2-hexoxyethanesulfonic acid

1-fluoro-2-hexoxyethanesulfonic acid (PubChem CID 170725112) has the molecular formula C8H17FO4S and a molecular weight of 228.28 g/mol. Its IUPAC name is 1-fluoro-2-hexoxyethanesulfonic acid.

Molecular Properties

Compound Name1-fluoro-2-hexoxyethanesulfonic acid
PubChem CID170725112
Molecular FormulaC8H17FO4S
Molecular Weight228.28 g/mol
Exact Mass228.08
IUPAC Name1-fluoro-2-hexoxyethanesulfonic acid
SMILESCCCCCCOCC(F)S(=O)(=O)O
InChIInChI=1S/C8H17FO4S/c1-2-3-4-5-6-13-7-8(9)14(10,11)12/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeyVIEMLFKJAKBFAU-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-Sulfopropoxy dodecane
CID 12583040
2-(Dodecyloxy)ethanesulfonic acid
CID 20165310
1-Fluoro-2-hexoxy-2-oxoethanesulfonic acid
CID 89748082
4-(1,1,2,2,3,3,4,4-Octafluoropentoxy)butane-1-sulfonic acid
CID 90119704
3-(1,1,2,2,3,3,4,4-Octafluoropentoxy)propane-1-sulfonic acid
CID 90120124
3-(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexoxy)propane-1-sulfonic acid
CID 132595461
6-Fluorohexyl ethanesulfonate
CID 141506842
1-Fluoro-2-pentoxypropane-1-sulfonic acid
CID 149657886
1,1,2,2-Tetrafluoro-4-hexoxybutane-1-sulfonic acid
CID 176875350
2-Octoxyethanesulfonic acid
CID 435711
1,6-Bis(sulfopropoxy)hexane
CID 122215082
7-Methoxyheptane-1-sulfonic acid
CID 129705667

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-hexoxyethanesulfonic acid?
The IUPAC name of 1-fluoro-2-hexoxyethanesulfonic acid (CID 170725112) is 1-fluoro-2-hexoxyethanesulfonic acid.
What is the SMILES notation for 1-fluoro-2-hexoxyethanesulfonic acid?
The canonical SMILES for 1-fluoro-2-hexoxyethanesulfonic acid is CCCCCCOCC(F)S(=O)(=O)O.
What is the InChIKey of 1-fluoro-2-hexoxyethanesulfonic acid?
The InChIKey is VIEMLFKJAKBFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FO4S/c1-2-3-4-5-6-13-7-8(9)14(10,11)12/h8H,2-7H2,1H3,(H,10,11,12).
What are the key properties of 1-fluoro-2-hexoxyethanesulfonic acid?
1-fluoro-2-hexoxyethanesulfonic acid has a molecular weight of 228.28 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-hexoxyethanesulfonic acid is sourced from PubChem (CID 170725112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).