2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H25BF2O4S — CID 167590447

IUPAC2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(CS(=O)(=O)C3CC3)cc(-c3ccc(F)cc3F)c2)OC1(C)C
InChIInChI=1S/C22H25BF2O4S/c1-21(2)22(3,4)29-23(28-21)16-10-14(13-30(26,27)18-6-7-18)9-15(11-16)19-8-5-17(24)12-20(19)25/h5,8-12,18H,6-7,13H2,1-4H3
InChIKeySAIBFCKOPOIFJM-UHFFFAOYSA-N
MW434.31 g/mol
LogP4.01
Rot. Bonds5

About 2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 167590447) has the molecular formula C22H25BF2O4S and a molecular weight of 434.31 g/mol. Its IUPAC name is 2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID167590447
Molecular FormulaC22H25BF2O4S
Molecular Weight434.31 g/mol
Exact Mass434.15
IUPAC Name2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(CS(=O)(=O)C3CC3)cc(-c3ccc(F)cc3F)c2)OC1(C)C
InChIInChI=1S/C22H25BF2O4S/c1-21(2)22(3,4)29-23(28-21)16-10-14(13-30(26,27)18-6-7-18)9-15(11-16)19-8-5-17(24)12-20(19)25/h5,8-12,18H,6-7,13H2,1-4H3
InChIKeySAIBFCKOPOIFJM-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene
CID 167695787
2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine
CID 165148819
2-[3-fluoro-5-(3-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140751630
2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123570528
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
2-[4-fluoro-3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555851
2-[4-fluoro-3-(3-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555933
2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155655000
3-(cyclopropylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 131516926
methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane
CID 159670099
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 123739849

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 167590447) is 2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(CS(=O)(=O)C3CC3)cc(-c3ccc(F)cc3F)c2)OC1(C)C.
What is the InChIKey of 2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SAIBFCKOPOIFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BF2O4S/c1-21(2)22(3,4)29-23(28-21)16-10-14(13-30(26,27)18-6-7-18)9-15(11-16)19-8-5-17(24)12-20(19)25/h5,8-12,18H,6-7,13H2,1-4H3.
What are the key properties of 2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 434.31 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 167590447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).