2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate

C11H9F4O5S- — CID 58037093

IUPAC2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate
SMILESCCC(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C11H10F4O5S/c1-3-4(2)11(16)20-9-5(12)7(14)10(21(17,18)19)8(15)6(9)13/h4H,3H2,1-2H3,(H,17,18,19)/p-1
InChIKeyPVVZERDHJDEKLO-UHFFFAOYSA-M
MW329.25 g/mol
LogP2.10
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate

2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate (PubChem CID 58037093) has the molecular formula C11H9F4O5S- and a molecular weight of 329.25 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate
PubChem CID58037093
Molecular FormulaC11H9F4O5S-
Molecular Weight329.25 g/mol
Exact Mass329.01
IUPAC Name2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate
SMILESCCC(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C11H10F4O5S/c1-3-4(2)11(16)20-9-5(12)7(14)10(21(17,18)19)8(15)6(9)13/h4H,3H2,1-2H3,(H,17,18,19)/p-1
InChIKeyPVVZERDHJDEKLO-UHFFFAOYSA-M
XLogP2.10
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate (CID 58037093) is 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate is CCC(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate?
The InChIKey is PVVZERDHJDEKLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F4O5S/c1-3-4(2)11(16)20-9-5(12)7(14)10(21(17,18)19)8(15)6(9)13/h4H,3H2,1-2H3,(H,17,18,19)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate?
2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate has a molecular weight of 329.25 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate is sourced from PubChem (CID 58037093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).