2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H27BO4S — CID 163284711

IUPAC2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2cc(S(C)(=O)=O)ccc2-c2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C22H27BO4S/c1-20(2)16-9-8-10-18(23-26-21(3,4)22(5,6)27-23)19(16)15-12-11-14(13-17(15)20)28(7,24)25/h8-13H,1-7H3
InChIKeySVMVZSCNAAIUNN-UHFFFAOYSA-N
MW398.33 g/mol
LogP3.70
Rot. Bonds2

About 2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163284711) has the molecular formula C22H27BO4S and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163284711
Molecular FormulaC22H27BO4S
Molecular Weight398.33 g/mol
Exact Mass398.17
IUPAC Name2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2cc(S(C)(=O)=O)ccc2-c2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C22H27BO4S/c1-20(2)16-9-8-10-18(23-26-21(3,4)22(5,6)27-23)19(16)15-12-11-14(13-17(15)20)28(7,24)25/h8-13H,1-7H3
InChIKeySVMVZSCNAAIUNN-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.70
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

4,4,5,5-tetramethyl-2-spiro[cyclobutane-1,9'-fluorene]-4'-yl-1,3,2-dioxaborolane
CID 162519788
4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane
CID 147855157
2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 167573499
2-(7,7-dimethylbenzo[c]fluoren-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140892174
2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(9,9-dimethylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane
CID 165042923
imino-methyl-oxo-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 170907119
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
2-(9-bromo-7,7-dimethylbenzo[c]fluoren-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143729801
2-[3-[4-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153370184
8,8,14,14,22,22-hexamethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 90285418
2-(9',9'-dimethylspiro[cyclohexane-1,14'-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene]-6'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162519765
2-(9,9-dimethylfluoren-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 169262142

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163284711) is 2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)c2cc(S(C)(=O)=O)ccc2-c2c(B3OC(C)(C)C(C)(C)O3)cccc21.
What is the InChIKey of 2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SVMVZSCNAAIUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BO4S/c1-20(2)16-9-8-10-18(23-26-21(3,4)22(5,6)27-23)19(16)15-12-11-14(13-17(15)20)28(7,24)25/h8-13H,1-7H3.
What are the key properties of 2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 398.33 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-7-methylsulfonylfluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163284711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).