1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one

C19H21BO5S — CID 58413752

IUPAC1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one
SMILESCC(=O)Cc1cc(C)c(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)cc1C
InChIInChI=1S/C19H21BO5S/c1-12-7-19(13(2)6-17(12)8-14(3)21)26(23,24)11-15-4-5-16-10-25-20(22)18(16)9-15/h4-7,9,22H,8,10-11H2,1-3H3
InChIKeyXBXRPGFNPVXAAL-UHFFFAOYSA-N
MW372.25 g/mol
LogP1.63
Rot. Bonds5

About 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one

1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one (PubChem CID 58413752) has the molecular formula C19H21BO5S and a molecular weight of 372.25 g/mol. Its IUPAC name is 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one
PubChem CID58413752
Molecular FormulaC19H21BO5S
Molecular Weight372.25 g/mol
Exact Mass372.12
IUPAC Name1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one
SMILESCC(=O)Cc1cc(C)c(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)cc1C
InChIInChI=1S/C19H21BO5S/c1-12-7-19(13(2)6-17(12)8-14(3)21)26(23,24)11-15-4-5-16-10-25-20(22)18(16)9-15/h4-7,9,22H,8,10-11H2,1-3H3
InChIKeyXBXRPGFNPVXAAL-UHFFFAOYSA-N
XLogP1.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 58413829
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one
CID 58344015
carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 123958905
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
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one
CID 158733361
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine
CID 159013939
3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
CID 58413865
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid
CID 86702803
ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413782

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one?
The IUPAC name of 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one (CID 58413752) is 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one.
What is the SMILES notation for 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one?
The canonical SMILES for 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one is CC(=O)Cc1cc(C)c(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)cc1C.
What is the InChIKey of 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one?
The InChIKey is XBXRPGFNPVXAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BO5S/c1-12-7-19(13(2)6-17(12)8-14(3)21)26(23,24)11-15-4-5-16-10-25-20(22)18(16)9-15/h4-7,9,22H,8,10-11H2,1-3H3.
What are the key properties of 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one?
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one has a molecular weight of 372.25 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one is sourced from PubChem (CID 58413752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).