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

C19H27BF2O4S — CID 140722292

IUPACethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate
SMILESCCOC(=O)CCCCSc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C19H27BF2O4S/c1-6-24-16(23)9-7-8-10-27-17-14(21)11-13(12-15(17)22)20-25-18(2,3)19(4,5)26-20/h11-12H,6-10H2,1-5H3
InChIKeyBWQKYITVMABYTA-UHFFFAOYSA-N
MW400.30 g/mol
LogP4.09
Rot. Bonds8

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

ethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate (PubChem CID 140722292) has the molecular formula C19H27BF2O4S and a molecular weight of 400.30 g/mol. Its IUPAC name is ethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate
PubChem CID140722292
Molecular FormulaC19H27BF2O4S
Molecular Weight400.30 g/mol
Exact Mass400.17
IUPAC Nameethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate
SMILESCCOC(=O)CCCCSc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C19H27BF2O4S/c1-6-24-16(23)9-7-8-10-27-17-14(21)11-13(12-15(17)22)20-25-18(2,3)19(4,5)26-20/h11-12H,6-10H2,1-5H3
InChIKeyBWQKYITVMABYTA-UHFFFAOYSA-N
XLogP4.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate?
The IUPAC name of ethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate (CID 140722292) is ethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate.
What is the SMILES notation for ethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate?
The canonical SMILES for ethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate is CCOC(=O)CCCCSc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of ethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate?
The InChIKey is BWQKYITVMABYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BF2O4S/c1-6-24-16(23)9-7-8-10-27-17-14(21)11-13(12-15(17)22)20-25-18(2,3)19(4,5)26-20/h11-12H,6-10H2,1-5H3.
What are the key properties of ethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate?
ethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate has a molecular weight of 400.30 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpentanoate is sourced from PubChem (CID 140722292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).