4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid

C18H25BF2O4S — CID 163880807

IUPAC4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid
SMILESCCC(CCSc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F)C(=O)O
InChIInChI=1S/C18H25BF2O4S/c1-6-11(16(22)23)7-8-26-15-13(20)9-12(10-14(15)21)19-24-17(2,3)18(4,5)25-19/h9-11H,6-8H2,1-5H3,(H,22,23)
InChIKeyPTANEEBDCCJKIA-UHFFFAOYSA-N
MW386.27 g/mol
LogP3.86
Rot. Bonds7

About 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid

4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid (PubChem CID 163880807) has the molecular formula C18H25BF2O4S and a molecular weight of 386.27 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid
PubChem CID163880807
Molecular FormulaC18H25BF2O4S
Molecular Weight386.27 g/mol
Exact Mass386.15
IUPAC Name4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid
SMILESCCC(CCSc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F)C(=O)O
InChIInChI=1S/C18H25BF2O4S/c1-6-11(16(22)23)7-8-26-15-13(20)9-12(10-14(15)21)19-24-17(2,3)18(4,5)25-19/h9-11H,6-8H2,1-5H3,(H,22,23)
InChIKeyPTANEEBDCCJKIA-UHFFFAOYSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid?
The IUPAC name of 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid (CID 163880807) is 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid.
What is the SMILES notation for 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid?
The canonical SMILES for 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid is CCC(CCSc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F)C(=O)O.
What is the InChIKey of 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid?
The InChIKey is PTANEEBDCCJKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BF2O4S/c1-6-11(16(22)23)7-8-26-15-13(20)9-12(10-14(15)21)19-24-17(2,3)18(4,5)25-19/h9-11H,6-8H2,1-5H3,(H,22,23).
What are the key properties of 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid?
4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid has a molecular weight of 386.27 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-2-ethylbutanoic acid is sourced from PubChem (CID 163880807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).