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

C20H29BF2O4S — CID 140722305

IUPACethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate
SMILESCCOC(=O)CCCCCSc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C20H29BF2O4S/c1-6-25-17(24)10-8-7-9-11-28-18-15(22)12-14(13-16(18)23)21-26-19(2,3)20(4,5)27-21/h12-13H,6-11H2,1-5H3
InChIKeyBCONHUFFJLNEKF-UHFFFAOYSA-N
MW414.32 g/mol
LogP4.48
Rot. Bonds9

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

ethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate (PubChem CID 140722305) has the molecular formula C20H29BF2O4S and a molecular weight of 414.32 g/mol. Its IUPAC name is ethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate
PubChem CID140722305
Molecular FormulaC20H29BF2O4S
Molecular Weight414.32 g/mol
Exact Mass414.18
IUPAC Nameethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate
SMILESCCOC(=O)CCCCCSc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C20H29BF2O4S/c1-6-25-17(24)10-8-7-9-11-28-18-15(22)12-14(13-16(18)23)21-26-19(2,3)20(4,5)27-21/h12-13H,6-11H2,1-5H3
InChIKeyBCONHUFFJLNEKF-UHFFFAOYSA-N
XLogP4.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 54.48
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 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate?
The IUPAC name of ethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate (CID 140722305) is ethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate.
What is the SMILES notation for ethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate?
The canonical SMILES for ethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate is CCOC(=O)CCCCCSc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of ethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate?
The InChIKey is BCONHUFFJLNEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BF2O4S/c1-6-25-17(24)10-8-7-9-11-28-18-15(22)12-14(13-16(18)23)21-26-19(2,3)20(4,5)27-21/h12-13H,6-11H2,1-5H3.
What are the key properties of ethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate?
ethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate has a molecular weight of 414.32 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylhexanoate is sourced from PubChem (CID 140722305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).