2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H26BFO4S — CID 171110119

IUPAC2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(S(=O)(=O)C(C)(C)C=C(F)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H26BFO4S/c1-13-8-10-14(11-9-13)25(21,22)16(2,3)12-15(20)19-23-17(4,5)18(6,7)24-19/h8-12H,1-7H3
InChIKeyLPCBYMYOYPCSAO-UHFFFAOYSA-N
MW368.28 g/mol
LogP4.03
Rot. Bonds4

About 2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110119) has the molecular formula C18H26BFO4S and a molecular weight of 368.28 g/mol. Its IUPAC name is 2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110119
Molecular FormulaC18H26BFO4S
Molecular Weight368.28 g/mol
Exact Mass368.16
IUPAC Name2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(S(=O)(=O)C(C)(C)C=C(F)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H26BFO4S/c1-13-8-10-14(11-9-13)25(21,22)16(2,3)12-15(20)19-23-17(4,5)18(6,7)24-19/h8-12H,1-7H3
InChIKeyLPCBYMYOYPCSAO-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide
CID 102486955
2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110451
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate
CID 177498191
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110953
1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110458
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110119) is 2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccc(S(=O)(=O)C(C)(C)C=C(F)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LPCBYMYOYPCSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BFO4S/c1-13-8-10-14(11-9-13)25(21,22)16(2,3)12-15(20)19-23-17(4,5)18(6,7)24-19/h8-12H,1-7H3.
What are the key properties of 2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 368.28 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).