4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate

C21H21F4O4S- — CID 140660554

IUPAC4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCc1cc(C(C)C)cc(C(C)C)c1C(=O)c1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C21H22F4O4S/c1-6-11-7-12(9(2)3)8-13(10(4)5)14(11)20(26)15-16(22)18(24)21(30(27,28)29)19(25)17(15)23/h7-10H,6H2,1-5H3,(H,27,28,29)/p-1
InChIKeyQCYNMHCBMWTARN-UHFFFAOYSA-M
MW445.45 g/mol
LogP5.19
Rot. Bonds6

About 4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate

4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 140660554) has the molecular formula C21H21F4O4S- and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID140660554
Molecular FormulaC21H21F4O4S-
Molecular Weight445.45 g/mol
Exact Mass445.11
IUPAC Name4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCc1cc(C(C)C)cc(C(C)C)c1C(=O)c1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C21H22F4O4S/c1-6-11-7-12(9(2)3)8-13(10(4)5)14(11)20(26)15-16(22)18(24)21(30(27,28)29)19(25)17(15)23/h7-10H,6H2,1-5H3,(H,27,28,29)/p-1
InChIKeyQCYNMHCBMWTARN-UHFFFAOYSA-M
XLogP5.19
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate (CID 140660554) is 4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate is CCc1cc(C(C)C)cc(C(C)C)c1C(=O)c1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is QCYNMHCBMWTARN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22F4O4S/c1-6-11-7-12(9(2)3)8-13(10(4)5)14(11)20(26)15-16(22)18(24)21(30(27,28)29)19(25)17(15)23/h7-10H,6H2,1-5H3,(H,27,28,29)/p-1.
What are the key properties of 4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate?
4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 445.45 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 140660554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).