1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole

C17H19BO4S — CID 58413829

IUPAC1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
SMILESCc1cc(C)c(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(C)c1
InChIInChI=1S/C17H19BO4S/c1-11-6-12(2)17(13(3)7-11)23(20,21)10-14-4-5-15-9-22-18(19)16(15)8-14/h4-8,19H,9-10H2,1-3H3
InChIKeyUDRGUMLNTXBUAN-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.80
Rot. Bonds3

About 1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole

1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole (PubChem CID 58413829) has the molecular formula C17H19BO4S and a molecular weight of 330.21 g/mol. Its IUPAC name is 1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
PubChem CID58413829
Molecular FormulaC17H19BO4S
Molecular Weight330.21 g/mol
Exact Mass330.11
IUPAC Name1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
SMILESCc1cc(C)c(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(C)c1
InChIInChI=1S/C17H19BO4S/c1-11-6-12(2)17(13(3)7-11)23(20,21)10-14-4-5-15-9-22-18(19)16(15)8-14/h4-8,19H,9-10H2,1-3H3
InChIKeyUDRGUMLNTXBUAN-UHFFFAOYSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 51.80
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

1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one
CID 58413752
carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 123958905
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine
CID 159013939
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid
CID 86702803
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
CID 58343983
acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride
CID 161373513
ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413782
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one
CID 58344015
3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
CID 58413865
methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413774
azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate
CID 161381903

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole (CID 58413829) is 1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole is Cc1cc(C)c(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(C)c1.
What is the InChIKey of 1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole?
The InChIKey is UDRGUMLNTXBUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BO4S/c1-11-6-12(2)17(13(3)7-11)23(20,21)10-14-4-5-15-9-22-18(19)16(15)8-14/h4-8,19H,9-10H2,1-3H3.
What are the key properties of 1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole?
1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole has a molecular weight of 330.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole is sourced from PubChem (CID 58413829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).