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

C14H27F2NO5S2 — CID 89153474

IUPAC3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(CC)(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCC1)S(=O)(=O)O
InChIInChI=1S/C14H27F2NO5S2/c1-5-12(4,23(18,19)17-10-8-9-11-17)14(15,16)13(6-2,7-3)24(20,21)22/h5-11H2,1-4H3,(H,20,21,22)
InChIKeyCJIXOEDMSKQSGA-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.66
Rot. Bonds8

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

3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid (PubChem CID 89153474) has the molecular formula C14H27F2NO5S2 and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
PubChem CID89153474
Molecular FormulaC14H27F2NO5S2
Molecular Weight391.50 g/mol
Exact Mass391.13
IUPAC Name3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(CC)(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCC1)S(=O)(=O)O
InChIInChI=1S/C14H27F2NO5S2/c1-5-12(4,23(18,19)17-10-8-9-11-17)14(15,16)13(6-2,7-3)24(20,21)22/h5-11H2,1-4H3,(H,20,21,22)
InChIKeyCJIXOEDMSKQSGA-UHFFFAOYSA-N
XLogP2.66
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid?
The IUPAC name of 3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid (CID 89153474) is 3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid.
What is the SMILES notation for 3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid?
The canonical SMILES for 3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid is CCC(CC)(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCC1)S(=O)(=O)O.
What is the InChIKey of 3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid?
The InChIKey is CJIXOEDMSKQSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2NO5S2/c1-5-12(4,23(18,19)17-10-8-9-11-17)14(15,16)13(6-2,7-3)24(20,21)22/h5-11H2,1-4H3,(H,20,21,22).
What are the key properties of 3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid?
3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid has a molecular weight of 391.50 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid is sourced from PubChem (CID 89153474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).