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

C12H23F2NO5S2 — CID 89153452

IUPAC4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCC1)S(=O)(=O)O
InChIInChI=1S/C12H23F2NO5S2/c1-4-10(21(16,17)18)12(13,14)11(3,5-2)22(19,20)15-8-6-7-9-15/h10H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyHPYZNNOLWWMQNR-UHFFFAOYSA-N
MW363.45 g/mol
LogP1.88
Rot. Bonds7

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

4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid (PubChem CID 89153452) has the molecular formula C12H23F2NO5S2 and a molecular weight of 363.45 g/mol. Its IUPAC name is 4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid.

Molecular Properties

Compound Name4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
PubChem CID89153452
Molecular FormulaC12H23F2NO5S2
Molecular Weight363.45 g/mol
Exact Mass363.10
IUPAC Name4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCC1)S(=O)(=O)O
InChIInChI=1S/C12H23F2NO5S2/c1-4-10(21(16,17)18)12(13,14)11(3,5-2)22(19,20)15-8-6-7-9-15/h10H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyHPYZNNOLWWMQNR-UHFFFAOYSA-N
XLogP1.88
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 51.88
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

4-(1-Methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
CID 87059974
Trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate
CID 87059975
Trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate
CID 87060022
3-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 88966615
3-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
CID 88966724
5-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89088501
4,4-Difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89088536
5-[Butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid
CID 89153415
5-(Azepan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid
CID 89153450
4,4-Difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153455
4,4-Difluoro-3-methyl-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
CID 89153460
3-Ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153474

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid?
The IUPAC name of 4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid (CID 89153452) is 4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid.
What is the SMILES notation for 4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid?
The canonical SMILES for 4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid is CCC(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCC1)S(=O)(=O)O.
What is the InChIKey of 4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid?
The InChIKey is HPYZNNOLWWMQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO5S2/c1-4-10(21(16,17)18)12(13,14)11(3,5-2)22(19,20)15-8-6-7-9-15/h10H,4-9H2,1-3H3,(H,16,17,18).
What are the key properties of 4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid?
4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid has a molecular weight of 363.45 g/mol, XLogP of 1.88, 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-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid is sourced from PubChem (CID 89153452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).