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

C18H25BF2O4S — CID 140722293

IUPACethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate
SMILESCCOC(=O)CCCSc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C18H25BF2O4S/c1-6-23-15(22)8-7-9-26-16-13(20)10-12(11-14(16)21)19-24-17(2,3)18(4,5)25-19/h10-11H,6-9H2,1-5H3
InChIKeyOBPMKYQNSFVEKZ-UHFFFAOYSA-N
MW386.27 g/mol
LogP3.70
Rot. Bonds7

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

ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate (PubChem CID 140722293) has the molecular formula C18H25BF2O4S and a molecular weight of 386.27 g/mol. Its IUPAC name is ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate
PubChem CID140722293
Molecular FormulaC18H25BF2O4S
Molecular Weight386.27 g/mol
Exact Mass386.15
IUPAC Nameethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate
SMILESCCOC(=O)CCCSc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C18H25BF2O4S/c1-6-23-15(22)8-7-9-26-16-13(20)10-12(11-14(16)21)19-24-17(2,3)18(4,5)25-19/h10-11H,6-9H2,1-5H3
InChIKeyOBPMKYQNSFVEKZ-UHFFFAOYSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 53.70
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 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate?
The IUPAC name of ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate (CID 140722293) is ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate?
The canonical SMILES for ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate is CCOC(=O)CCCSc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate?
The InChIKey is OBPMKYQNSFVEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BF2O4S/c1-6-23-15(22)8-7-9-26-16-13(20)10-12(11-14(16)21)19-24-17(2,3)18(4,5)25-19/h10-11H,6-9H2,1-5H3.
What are the key properties of ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate?
ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate has a molecular weight of 386.27 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate is sourced from PubChem (CID 140722293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).