2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid

C17H20BF3O4S — CID 170803881

IUPAC2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid
SMILESCC1(C)OB(C(=Cc2cc(C(F)(F)F)ccc2C(=O)O)CS)OC1(C)C
InChIInChI=1S/C17H20BF3O4S/c1-15(2)16(3,4)25-18(24-15)12(9-26)8-10-7-11(17(19,20)21)5-6-13(10)14(22)23/h5-8,26H,9H2,1-4H3,(H,22,23)
InChIKeyNZWORKLXHSMORQ-UHFFFAOYSA-N
MW388.22 g/mol
LogP4.35
Rot. Bonds4

About 2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid

2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 170803881) has the molecular formula C17H20BF3O4S and a molecular weight of 388.22 g/mol. Its IUPAC name is 2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid
PubChem CID170803881
Molecular FormulaC17H20BF3O4S
Molecular Weight388.22 g/mol
Exact Mass388.11
IUPAC Name2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid
SMILESCC1(C)OB(C(=Cc2cc(C(F)(F)F)ccc2C(=O)O)CS)OC1(C)C
InChIInChI=1S/C17H20BF3O4S/c1-15(2)16(3,4)25-18(24-15)12(9-26)8-10-7-11(17(19,20)21)5-6-13(10)14(22)23/h5-8,26H,9H2,1-4H3,(H,22,23)
InChIKeyNZWORKLXHSMORQ-UHFFFAOYSA-N
XLogP4.35
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid (CID 170803881) is 2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid is CC1(C)OB(C(=Cc2cc(C(F)(F)F)ccc2C(=O)O)CS)OC1(C)C.
What is the InChIKey of 2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is NZWORKLXHSMORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BF3O4S/c1-15(2)16(3,4)25-18(24-15)12(9-26)8-10-7-11(17(19,20)21)5-6-13(10)14(22)23/h5-8,26H,9H2,1-4H3,(H,22,23).
What are the key properties of 2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid?
2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 388.22 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170803881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).