1,1-difluoro-5-methoxypentane-1-sulfonic acid

C6H12F2O4S — CID 58100652

IUPAC1,1-difluoro-5-methoxypentane-1-sulfonic acid
SMILESCOCCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H12F2O4S/c1-12-5-3-2-4-6(7,8)13(9,10)11/h2-5H2,1H3,(H,9,10,11)
InChIKeyUYMOJVXVGDMPOI-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.28
Rot. Bonds6

About 1,1-difluoro-5-methoxypentane-1-sulfonic acid

1,1-difluoro-5-methoxypentane-1-sulfonic acid (PubChem CID 58100652) has the molecular formula C6H12F2O4S and a molecular weight of 218.22 g/mol. Its IUPAC name is 1,1-difluoro-5-methoxypentane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-5-methoxypentane-1-sulfonic acid
PubChem CID58100652
Molecular FormulaC6H12F2O4S
Molecular Weight218.22 g/mol
Exact Mass218.04
IUPAC Name1,1-difluoro-5-methoxypentane-1-sulfonic acid
SMILESCOCCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H12F2O4S/c1-12-5-3-2-4-6(7,8)13(9,10)11/h2-5H2,1H3,(H,9,10,11)
InChIKeyUYMOJVXVGDMPOI-UHFFFAOYSA-N
XLogP1.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.28
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

1,1,8,8,8-pentafluorooctane-1-sulfonic acid
CID 141491851
N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid
CID 171929245
1,1-difluoro-3-trimethoxysilylpropane-1-sulfonic acid
CID 171753998
3-fluoro-1-methoxypentane-3-sulfonic acid
CID 139293475
3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid
CID 139293497
methanesulfonic acid;4-methoxybutan-1-ol
CID 71419271
3-methoxypropane-1-sulfonyl fluoride
CID 46899852
10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid
CID 59602623
5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid
CID 59602619
4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
CID 139845363
3-methoxy-N-(trifluoromethylsulfonimidoyl)propan-1-amine
CID 162616896
4,4,4-trifluoro-N-(4-methoxybutyl)butan-1-amine
CID 115513641

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-5-methoxypentane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-5-methoxypentane-1-sulfonic acid (CID 58100652) is 1,1-difluoro-5-methoxypentane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-5-methoxypentane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-5-methoxypentane-1-sulfonic acid is COCCCCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-5-methoxypentane-1-sulfonic acid?
The InChIKey is UYMOJVXVGDMPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2O4S/c1-12-5-3-2-4-6(7,8)13(9,10)11/h2-5H2,1H3,(H,9,10,11).
What are the key properties of 1,1-difluoro-5-methoxypentane-1-sulfonic acid?
1,1-difluoro-5-methoxypentane-1-sulfonic acid has a molecular weight of 218.22 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-5-methoxypentane-1-sulfonic acid is sourced from PubChem (CID 58100652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).