3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol

C16H17BO4S — CID 58413865

IUPAC3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
SMILESCB1OCc2ccc(CS(=O)(=O)c3ccc(O)cc3C)cc21
InChIInChI=1S/C16H17BO4S/c1-11-7-14(18)5-6-16(11)22(19,20)10-12-3-4-13-9-21-17(2)15(13)8-12/h3-8,18H,9-10H2,1-2H3
InChIKeyWZUSRQFONJORAT-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.03
Rot. Bonds3

About 3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol

3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol (PubChem CID 58413865) has the molecular formula C16H17BO4S and a molecular weight of 316.19 g/mol. Its IUPAC name is 3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol.

Molecular Properties

Compound Name3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
PubChem CID58413865
Molecular FormulaC16H17BO4S
Molecular Weight316.19 g/mol
Exact Mass316.09
IUPAC Name3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
SMILESCB1OCc2ccc(CS(=O)(=O)c3ccc(O)cc3C)cc21
InChIInChI=1S/C16H17BO4S/c1-11-7-14(18)5-6-16(11)22(19,20)10-12-3-4-13-9-21-17(2)15(13)8-12/h3-8,18H,9-10H2,1-2H3
InChIKeyWZUSRQFONJORAT-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.03
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

5-Hydroxy-2,3-dihydrobenzo[b]thiophene 1,1-dioxide
CID 84659617
4-(4-Hydroxy-2-methylphenyl)sulfonyl-3-methylphenol
CID 14848719
4-(4-Hydroxy-2,5-dimethylphenyl)sulfonyl-2,5-dimethylphenol
CID 14848723
2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
CID 58413768
4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
CID 58413803
4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol
CID 58413832
3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
CID 58413837
2-fluoro-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
CID 58413849
4-(Benzenesulfonyl)-3-methylphenol
CID 13404876
4-(4-Hydroxy-2,5-dipropylphenyl)sulfonyl-2,5-dipropylphenol
CID 19099802
8-Hydroxy-3-hydroxymethyl-dibenzo[b,f]thiepin-5,5-dioxide
CID 20306177
4-Benzylsulfonyl-3-methylphenol
CID 20380914

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol?
The IUPAC name of 3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol (CID 58413865) is 3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol.
What is the SMILES notation for 3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol?
The canonical SMILES for 3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol is CB1OCc2ccc(CS(=O)(=O)c3ccc(O)cc3C)cc21.
What is the InChIKey of 3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol?
The InChIKey is WZUSRQFONJORAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO4S/c1-11-7-14(18)5-6-16(11)22(19,20)10-12-3-4-13-9-21-17(2)15(13)8-12/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol?
3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol has a molecular weight of 316.19 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol is sourced from PubChem (CID 58413865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).