3-(6-fluorohexoxy)butane-1-sulfonic acid

C10H21FO4S — CID 101285306

IUPAC3-(6-fluorohexoxy)butane-1-sulfonic acid
SMILESCC(CCS(=O)(=O)O)OCCCCCCF
InChIInChI=1S/C10H21FO4S/c1-10(6-9-16(12,13)14)15-8-5-3-2-4-7-11/h10H,2-9H2,1H3,(H,12,13,14)
InChIKeyNINLMLYDCFGCOC-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.20
Rot. Bonds10

About 3-(6-fluorohexoxy)butane-1-sulfonic acid

3-(6-fluorohexoxy)butane-1-sulfonic acid (PubChem CID 101285306) has the molecular formula C10H21FO4S and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-(6-fluorohexoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-fluorohexoxy)butane-1-sulfonic acid
PubChem CID101285306
Molecular FormulaC10H21FO4S
Molecular Weight256.34 g/mol
Exact Mass256.11
IUPAC Name3-(6-fluorohexoxy)butane-1-sulfonic acid
SMILESCC(CCS(=O)(=O)O)OCCCCCCF
InChIInChI=1S/C10H21FO4S/c1-10(6-9-16(12,13)14)15-8-5-3-2-4-7-11/h10H,2-9H2,1H3,(H,12,13,14)
InChIKeyNINLMLYDCFGCOC-UHFFFAOYSA-N
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.20
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

4-Ethoxy-1-pentanesulfonic acid
CID 407197
6-Butan-2-yloxy-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid
CID 60014385
2-Cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 117705217
1-Fluoro-2-pentoxypropane-1-sulfonic acid
CID 149657886
1-Fluoro-2-hexoxyethanesulfonic acid
CID 170725112
Methyl 2-methoxyhexanesulfonate
CID 129727675
6-(1,1,1-Trifluoropropan-2-yloxy)hexane-1-sulfonyl chloride
CID 66277491
3-(6-Fluorohexoxy)propane-1-sulfonic acid
CID 101285294
3-(7-Fluoroheptoxy)propane-1-sulfonic acid
CID 101285296
3-(8-Fluorooctoxy)propane-1-sulfonic acid
CID 101285298
3-(9-Fluorononoxy)propane-1-sulfonic acid
CID 101285300
3-(10-Fluorodecoxy)propane-1-sulfonic acid
CID 101285302

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluorohexoxy)butane-1-sulfonic acid?
The IUPAC name of 3-(6-fluorohexoxy)butane-1-sulfonic acid (CID 101285306) is 3-(6-fluorohexoxy)butane-1-sulfonic acid.
What is the SMILES notation for 3-(6-fluorohexoxy)butane-1-sulfonic acid?
The canonical SMILES for 3-(6-fluorohexoxy)butane-1-sulfonic acid is CC(CCS(=O)(=O)O)OCCCCCCF.
What is the InChIKey of 3-(6-fluorohexoxy)butane-1-sulfonic acid?
The InChIKey is NINLMLYDCFGCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21FO4S/c1-10(6-9-16(12,13)14)15-8-5-3-2-4-7-11/h10H,2-9H2,1H3,(H,12,13,14).
What are the key properties of 3-(6-fluorohexoxy)butane-1-sulfonic acid?
3-(6-fluorohexoxy)butane-1-sulfonic acid has a molecular weight of 256.34 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluorohexoxy)butane-1-sulfonic acid is sourced from PubChem (CID 101285306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).