[2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol

C15H23BO4S — CID 123564274

IUPAC[2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol
SMILESCC1(C)CB(c2ccc(CO)c(S(C)(=O)=O)c2)OC1(C)C
InChIInChI=1S/C15H23BO4S/c1-14(2)10-16(20-15(14,3)4)12-7-6-11(9-17)13(8-12)21(5,18)19/h6-8,17H,9-10H2,1-5H3
InChIKeyCTXNLVALKGDHJX-UHFFFAOYSA-N
MW310.22 g/mol
LogP1.62
Rot. Bonds3

About [2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol

[2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol (PubChem CID 123564274) has the molecular formula C15H23BO4S and a molecular weight of 310.22 g/mol. Its IUPAC name is [2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol
PubChem CID123564274
Molecular FormulaC15H23BO4S
Molecular Weight310.22 g/mol
Exact Mass310.14
IUPAC Name[2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol
SMILESCC1(C)CB(c2ccc(CO)c(S(C)(=O)=O)c2)OC1(C)C
InChIInChI=1S/C15H23BO4S/c1-14(2)10-16(20-15(14,3)4)12-7-6-11(9-17)13(8-12)21(5,18)19/h6-8,17H,9-10H2,1-5H3
InChIKeyCTXNLVALKGDHJX-UHFFFAOYSA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
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-phenyloxaborolane
CID 91532624
3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid
CID 151600251
2-(9H-fluoren-2-yl)-4,4,5,5-tetramethyloxaborolane
CID 161277779
[2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 90446935
2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162524028
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
[3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine
CID 174102193
3-tert-butyl-N-[[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 171803603
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
(2-amino-4-methylsulfonylphenyl)methanol
CID 139269655
(5-amino-2-methylsulfonylphenyl)methanol
CID 22316624
(2-iodo-4-methylsulfonylphenyl)methanol
CID 168954797

Frequently Asked Questions

What is the IUPAC name of [2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol?
The IUPAC name of [2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol (CID 123564274) is [2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol.
What is the SMILES notation for [2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol?
The canonical SMILES for [2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol is CC1(C)CB(c2ccc(CO)c(S(C)(=O)=O)c2)OC1(C)C.
What is the InChIKey of [2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol?
The InChIKey is CTXNLVALKGDHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO4S/c1-14(2)10-16(20-15(14,3)4)12-7-6-11(9-17)13(8-12)21(5,18)19/h6-8,17H,9-10H2,1-5H3.
What are the key properties of [2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol?
[2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol has a molecular weight of 310.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol is sourced from PubChem (CID 123564274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).