3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid

C17H26F2O6S2 — CID 134460934

IUPAC3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid
SMILESCCC(CC)(C(F)(F)C(CC)(CC)S(=O)(=O)Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C17H26F2O6S2/c1-5-15(6-2,26(20,21)22)17(18,19)16(7-3,8-4)27(23,24)25-14-12-10-9-11-13-14/h9-13H,5-8H2,1-4H3,(H,20,21,22)
InChIKeyFJGYXHUIWMSLNZ-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.04
Rot. Bonds10

About 3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid

3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid (PubChem CID 134460934) has the molecular formula C17H26F2O6S2 and a molecular weight of 428.52 g/mol. Its IUPAC name is 3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid.

Molecular Properties

Compound Name3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid
PubChem CID134460934
Molecular FormulaC17H26F2O6S2
Molecular Weight428.52 g/mol
Exact Mass428.11
IUPAC Name3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid
SMILESCCC(CC)(C(F)(F)C(CC)(CC)S(=O)(=O)Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C17H26F2O6S2/c1-5-15(6-2,26(20,21)22)17(18,19)16(7-3,8-4)27(23,24)25-14-12-10-9-11-13-14/h9-13H,5-8H2,1-4H3,(H,20,21,22)
InChIKeyFJGYXHUIWMSLNZ-UHFFFAOYSA-N
XLogP4.04
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-5-phenoxysulfonylheptane-3-sulfonic acid
CID 89153425
oxo-phenoxy-selanylidene-(trifluoromethyl)-λ6-sulfane
CID 172859449
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88914802
ethyl-oxo-phenoxy-sulfanylidene-λ6-sulfane
CID 139915928
1-amino-1-phenoxypropan-1-ol;sulfuric acid
CID 68548864
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol
CID 67300112
ethane-1,2-diamine;phenyl hydrogen sulfate
CID 70504124
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
CID 90112227
1-(trifluoromethylsulfonyl)propoxybenzene
CID 67622451

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid?
The IUPAC name of 3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid (CID 134460934) is 3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid.
What is the SMILES notation for 3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid?
The canonical SMILES for 3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid is CCC(CC)(C(F)(F)C(CC)(CC)S(=O)(=O)Oc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid?
The InChIKey is FJGYXHUIWMSLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2O6S2/c1-5-15(6-2,26(20,21)22)17(18,19)16(7-3,8-4)27(23,24)25-14-12-10-9-11-13-14/h9-13H,5-8H2,1-4H3,(H,20,21,22).
What are the key properties of 3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid?
3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid has a molecular weight of 428.52 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid is sourced from PubChem (CID 134460934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).