1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate

C11H9F4O6S- — CID 164728330

IUPAC1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C11H10F4O6S/c12-10(13,11(14,15)22(18,19)20)5-6-21-9(17)7-1-3-8(16)4-2-7/h1-4,16H,5-6H2,(H,18,19,20)/p-1
InChIKeyLDDNCJCCVMLYAS-UHFFFAOYSA-M
MW345.25 g/mol
LogP1.71
Rot. Bonds6

About 1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate

1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate (PubChem CID 164728330) has the molecular formula C11H9F4O6S- and a molecular weight of 345.25 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate
PubChem CID164728330
Molecular FormulaC11H9F4O6S-
Molecular Weight345.25 g/mol
Exact Mass345.01
IUPAC Name1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C11H10F4O6S/c12-10(13,11(14,15)22(18,19)20)5-6-21-9(17)7-1-3-8(16)4-2-7/h1-4,16H,5-6H2,(H,18,19,20)/p-1
InChIKeyLDDNCJCCVMLYAS-UHFFFAOYSA-M
XLogP1.71
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid
CID 157383932
propyl 4-hydroxybenzoate
CID 66683808
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
1,1,2,2-tetrafluoro-5-[2-hydroxy-4-(4-hydroxyphenyl)tellanylphenoxy]-5-oxopentane-1-sulfonate
CID 165156272
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 156681655
3-[4-[12-(2,2-dimethylbutanoyloxy)dodecoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123559266

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate (CID 164728330) is 1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])c1ccc(O)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate?
The InChIKey is LDDNCJCCVMLYAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F4O6S/c12-10(13,11(14,15)22(18,19)20)5-6-21-9(17)7-1-3-8(16)4-2-7/h1-4,16H,5-6H2,(H,18,19,20)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate?
1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate has a molecular weight of 345.25 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate is sourced from PubChem (CID 164728330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).