4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid

C11H21F2NO5S2 — CID 89153455

IUPAC4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(CC)S(=O)(=O)N1CCCC1)S(=O)(=O)O
InChIInChI=1S/C11H21F2NO5S2/c1-3-9(20(15,16)14-7-5-6-8-14)11(12,13)10(4-2)21(17,18)19/h9-10H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyHMRQBEJNCJEHHE-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.49
Rot. Bonds7

About 4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid

4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid (PubChem CID 89153455) has the molecular formula C11H21F2NO5S2 and a molecular weight of 349.42 g/mol. Its IUPAC name is 4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid.

Molecular Properties

Compound Name4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
PubChem CID89153455
Molecular FormulaC11H21F2NO5S2
Molecular Weight349.42 g/mol
Exact Mass349.08
IUPAC Name4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(CC)S(=O)(=O)N1CCCC1)S(=O)(=O)O
InChIInChI=1S/C11H21F2NO5S2/c1-3-9(20(15,16)14-7-5-6-8-14)11(12,13)10(4-2)21(17,18)19/h9-10H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyHMRQBEJNCJEHHE-UHFFFAOYSA-N
XLogP1.49
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propane-1-sulfonic acid
CID 20441715
Trifluoromethylsulfonyl 4-(1-methylpyrrolidin-1-ium-1-yl)butane-1-sulfonate
CID 87177979
4,4-Difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153445
4,4-Difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153452
3-Ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153474
5-(Azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid
CID 89153475
5-(Azocan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid
CID 89153502
1,1-Difluoro-2-methyl-1-pyrrolidin-1-ylsulfonylpropane-2-sulfonic acid
CID 117913766
(3R)-3-fluoro-1-octylsulfonylpyrrolidine
CID 131966886
3-Fluoro-1-octylsulfonylpyrrolidine
CID 131966898
4-(1-Methylpyrrolidin-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
CID 161464202
4-(1-Methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 171932699

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid?
The IUPAC name of 4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid (CID 89153455) is 4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid.
What is the SMILES notation for 4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid?
The canonical SMILES for 4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid is CCC(C(F)(F)C(CC)S(=O)(=O)N1CCCC1)S(=O)(=O)O.
What is the InChIKey of 4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid?
The InChIKey is HMRQBEJNCJEHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO5S2/c1-3-9(20(15,16)14-7-5-6-8-14)11(12,13)10(4-2)21(17,18)19/h9-10H,3-8H2,1-2H3,(H,17,18,19).
What are the key properties of 4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid?
4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid has a molecular weight of 349.42 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid is sourced from PubChem (CID 89153455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).