4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid

C16H10F8O4S2 — CID 118048680

IUPAC4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)c1c(F)c(F)c(S(=O)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(F)c1F
InChIInChI=1S/C16H10F8O4S2/c1-3-4(2)5-6(17)8(19)14(9(20)7(5)18)29(25)15-10(21)12(23)16(30(26,27)28)13(24)11(15)22/h4H,3H2,1-2H3,(H,26,27,28)
InChIKeySBOVFECDWAVRRT-UHFFFAOYSA-N
MW482.37 g/mol
LogP4.73
Rot. Bonds5

About 4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 118048680) has the molecular formula C16H10F8O4S2 and a molecular weight of 482.37 g/mol. Its IUPAC name is 4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID118048680
Molecular FormulaC16H10F8O4S2
Molecular Weight482.37 g/mol
Exact Mass481.99
IUPAC Name4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)c1c(F)c(F)c(S(=O)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(F)c1F
InChIInChI=1S/C16H10F8O4S2/c1-3-4(2)5-6(17)8(19)14(9(20)7(5)18)29(25)15-10(21)12(23)16(30(26,27)28)13(24)11(15)22/h4H,3H2,1-2H3,(H,26,27,28)
InChIKeySBOVFECDWAVRRT-UHFFFAOYSA-N
XLogP4.73
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 118048680) is 4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid is CCC(C)c1c(F)c(F)c(S(=O)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is SBOVFECDWAVRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F8O4S2/c1-3-4(2)5-6(17)8(19)14(9(20)7(5)18)29(25)15-10(21)12(23)16(30(26,27)28)13(24)11(15)22/h4H,3H2,1-2H3,(H,26,27,28).
What are the key properties of 4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 482.37 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 118048680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).