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

C18H26BFO4S — CID 140722307

IUPACethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate
SMILESCCOC(=O)CCCSc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C18H26BFO4S/c1-6-22-16(21)8-7-11-25-15-10-9-13(12-14(15)20)19-23-17(2,3)18(4,5)24-19/h9-10,12H,6-8,11H2,1-5H3
InChIKeyBIRWWJBIPMSECF-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.56
Rot. Bonds7

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

ethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate (PubChem CID 140722307) has the molecular formula C18H26BFO4S and a molecular weight of 368.28 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate
PubChem CID140722307
Molecular FormulaC18H26BFO4S
Molecular Weight368.28 g/mol
Exact Mass368.16
IUPAC Nameethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate
SMILESCCOC(=O)CCCSc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C18H26BFO4S/c1-6-22-16(21)8-7-11-25-15-10-9-13(12-14(15)20)19-23-17(2,3)18(4,5)24-19/h9-10,12H,6-8,11H2,1-5H3
InChIKeyBIRWWJBIPMSECF-UHFFFAOYSA-N
XLogP3.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.56
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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Related Compounds

CID 58623061
CID 58623061
CID 70649757
CID 70649757
CID 131466544
CID 131466544
CID 140228555
CID 140228555
CID 140722292
CID 140722292
CID 140722293
CID 140722293
CID 140722302
CID 140722302
CID 140722305
CID 140722305
CID 141351717
CID 141351717
CID 141351718
CID 141351718
CID 144766098
CID 144766098
CID 163880807
CID 163880807

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate?
The IUPAC name of ethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate (CID 140722307) is ethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate?
The canonical SMILES for ethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate is CCOC(=O)CCCSc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of ethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate?
The InChIKey is BIRWWJBIPMSECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BFO4S/c1-6-22-16(21)8-7-11-25-15-10-9-13(12-14(15)20)19-23-17(2,3)18(4,5)24-19/h9-10,12H,6-8,11H2,1-5H3.
What are the key properties of ethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate?
ethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate has a molecular weight of 368.28 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate is sourced from PubChem (CID 140722307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).