3-fluoro-1-methoxypentane-3-sulfonic acid

C6H13FO4S — CID 139293475

IUPAC3-fluoro-1-methoxypentane-3-sulfonic acid
SMILESCCC(F)(CCOC)S(=O)(=O)O
InChIInChI=1S/C6H13FO4S/c1-3-6(7,4-5-11-2)12(8,9)10/h3-5H2,1-2H3,(H,8,9,10)
InChIKeyZMDHFOPBPXLRPZ-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.99
Rot. Bonds5

About 3-fluoro-1-methoxypentane-3-sulfonic acid

3-fluoro-1-methoxypentane-3-sulfonic acid (PubChem CID 139293475) has the molecular formula C6H13FO4S and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-fluoro-1-methoxypentane-3-sulfonic acid.

Molecular Properties

Compound Name3-fluoro-1-methoxypentane-3-sulfonic acid
PubChem CID139293475
Molecular FormulaC6H13FO4S
Molecular Weight200.23 g/mol
Exact Mass200.05
IUPAC Name3-fluoro-1-methoxypentane-3-sulfonic acid
SMILESCCC(F)(CCOC)S(=O)(=O)O
InChIInChI=1S/C6H13FO4S/c1-3-6(7,4-5-11-2)12(8,9)10/h3-5H2,1-2H3,(H,8,9,10)
InChIKeyZMDHFOPBPXLRPZ-UHFFFAOYSA-N
XLogP0.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid
CID 139293497
1,1-difluoro-5-methoxypentane-1-sulfonic acid
CID 58100652
2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid
CID 139293451
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
2-fluoro-2-(2-methoxyethyl)propanedioic acid
CID 122239756
8-fluorononadecane-8-sulfonic acid;N-methylmethanamine
CID 175161688
12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine
CID 175529094
2-(aminomethyl)-2-ethyl-4-methoxybutanoic acid
CID 106487407
tetramagnesium;tetrakis(bis(trifluoromethylsulfonyl)azanide);octakis(1,2-dimethoxyethane);tetrachloride
CID 139051336
CID 88500193
CID 88500193
diethyl(2-methoxyethyl)sulfanium;trifluoromethanesulfonate
CID 157442403
sodium 2-hydroxy-4-methoxybutane-2-sulfonate
CID 103573923

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxypentane-3-sulfonic acid?
The IUPAC name of 3-fluoro-1-methoxypentane-3-sulfonic acid (CID 139293475) is 3-fluoro-1-methoxypentane-3-sulfonic acid.
What is the SMILES notation for 3-fluoro-1-methoxypentane-3-sulfonic acid?
The canonical SMILES for 3-fluoro-1-methoxypentane-3-sulfonic acid is CCC(F)(CCOC)S(=O)(=O)O.
What is the InChIKey of 3-fluoro-1-methoxypentane-3-sulfonic acid?
The InChIKey is ZMDHFOPBPXLRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO4S/c1-3-6(7,4-5-11-2)12(8,9)10/h3-5H2,1-2H3,(H,8,9,10).
What are the key properties of 3-fluoro-1-methoxypentane-3-sulfonic acid?
3-fluoro-1-methoxypentane-3-sulfonic acid has a molecular weight of 200.23 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxypentane-3-sulfonic acid is sourced from PubChem (CID 139293475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).