1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid

C10H9F6NO6S2 — CID 126656761

IUPAC1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid
SMILESCNc1cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C10H9F6NO6S2/c1-17-6-3-2-4-7(5-6)23-25(21,22)10(15,16)8(11,12)9(13,14)24(18,19)20/h2-5,17H,1H3,(H,18,19,20)
InChIKeyADQOKCSOBAHGCN-UHFFFAOYSA-N
MW417.31 g/mol
LogP2.15
Rot. Bonds7

About 1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 126656761) has the molecular formula C10H9F6NO6S2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid
PubChem CID126656761
Molecular FormulaC10H9F6NO6S2
Molecular Weight417.31 g/mol
Exact Mass416.98
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid
SMILESCNc1cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C10H9F6NO6S2/c1-17-6-3-2-4-7(5-6)23-25(21,22)10(15,16)8(11,12)9(13,14)24(18,19)20/h2-5,17H,1H3,(H,18,19,20)
InChIKeyADQOKCSOBAHGCN-UHFFFAOYSA-N
XLogP2.15
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88914802
1,1,2,2,3,3-hexafluoro-3-(4-methylphenoxy)sulfonylpropane-1-sulfonic acid
CID 58364139
3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 59833693
3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 129035770
3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 167181142
(3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10815295
1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid
CID 58363938
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
1,1,2,2,3,3-hexafluoro-3-fluorooxysulfonylpropane-1-sulfonic acid
CID 91127376
2-ethoxy-4-(methylamino)-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 170347385
[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate
CID 71328026
1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 122415379

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid (CID 126656761) is 1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid is CNc1cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid?
The InChIKey is ADQOKCSOBAHGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NO6S2/c1-17-6-3-2-4-7(5-6)23-25(21,22)10(15,16)8(11,12)9(13,14)24(18,19)20/h2-5,17H,1H3,(H,18,19,20).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 417.31 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 126656761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).