3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C19H17F6O8S2- — CID 123592946

IUPAC3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESCCC(C)(C)C(=O)Oc1cccc2c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cccc12
InChIInChI=1S/C19H18F6O8S2/c1-4-16(2,3)15(26)32-13-9-5-8-12-11(13)7-6-10-14(12)33-35(30,31)19(24,25)17(20,21)18(22,23)34(27,28)29/h5-10H,4H2,1-3H3,(H,27,28,29)/p-1
InChIKeyCDHJRYRTSPHPLL-UHFFFAOYSA-M
MW551.46 g/mol
LogP4.26
Rot. Bonds9

About 3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 123592946) has the molecular formula C19H17F6O8S2- and a molecular weight of 551.46 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID123592946
Molecular FormulaC19H17F6O8S2-
Molecular Weight551.46 g/mol
Exact Mass551.03
IUPAC Name3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESCCC(C)(C)C(=O)Oc1cccc2c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cccc12
InChIInChI=1S/C19H18F6O8S2/c1-4-16(2,3)15(26)32-13-9-5-8-12-11(13)7-6-10-14(12)33-35(30,31)19(24,25)17(20,21)18(22,23)34(27,28)29/h5-10H,4H2,1-3H3,(H,27,28,29)/p-1
InChIKeyCDHJRYRTSPHPLL-UHFFFAOYSA-M
XLogP4.26
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[4-[12-(2,2-dimethylbutanoyloxy)dodecoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123559266
[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate
CID 140866340
[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 89379419
1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate
CID 123862992
(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 57120356
2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate
CID 59503128
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
(9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate
CID 118679871
1,1,2,2,3,3-hexafluoro-3-naphthalen-1-yloxypropane-1-sulfonate
CID 59344325
3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 59503104
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid
CID 58363915

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 123592946) is 3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is CCC(C)(C)C(=O)Oc1cccc2c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cccc12.
What is the InChIKey of 3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is CDHJRYRTSPHPLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18F6O8S2/c1-4-16(2,3)15(26)32-13-9-5-8-12-11(13)7-6-10-14(12)33-35(30,31)19(24,25)17(20,21)18(22,23)34(27,28)29/h5-10H,4H2,1-3H3,(H,27,28,29)/p-1.
What are the key properties of 3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 551.46 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 123592946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).