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

C18H25BF2O4S — CID 144766098

IUPAC6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid
SMILESCC1(C)OB(c2cc(F)c(SCCCCCC(=O)O)c(F)c2)OC1(C)C
InChIInChI=1S/C18H25BF2O4S/c1-17(2)18(3,4)25-19(24-17)12-10-13(20)16(14(21)11-12)26-9-7-5-6-8-15(22)23/h10-11H,5-9H2,1-4H3,(H,22,23)
InChIKeySZPWNGPIQUMRJX-UHFFFAOYSA-N
MW386.27 g/mol
LogP4.00
Rot. Bonds8

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

6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid (PubChem CID 144766098) has the molecular formula C18H25BF2O4S and a molecular weight of 386.27 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid
PubChem CID144766098
Molecular FormulaC18H25BF2O4S
Molecular Weight386.27 g/mol
Exact Mass386.15
IUPAC Name6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid
SMILESCC1(C)OB(c2cc(F)c(SCCCCCC(=O)O)c(F)c2)OC1(C)C
InChIInChI=1S/C18H25BF2O4S/c1-17(2)18(3,4)25-19(24-17)12-10-13(20)16(14(21)11-12)26-9-7-5-6-8-15(22)23/h10-11H,5-9H2,1-4H3,(H,22,23)
InChIKeySZPWNGPIQUMRJX-UHFFFAOYSA-N
XLogP4.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid?
The IUPAC name of 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid (CID 144766098) is 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid?
The canonical SMILES for 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid is CC1(C)OB(c2cc(F)c(SCCCCCC(=O)O)c(F)c2)OC1(C)C.
What is the InChIKey of 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid?
The InChIKey is SZPWNGPIQUMRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BF2O4S/c1-17(2)18(3,4)25-19(24-17)12-10-13(20)16(14(21)11-12)26-9-7-5-6-8-15(22)23/h10-11H,5-9H2,1-4H3,(H,22,23).
What are the key properties of 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid?
6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid has a molecular weight of 386.27 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 144766098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).