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

C16H17BO5S — CID 58413776

IUPAC1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
SMILESCOc1ccc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)cc1C
InChIInChI=1S/C16H17BO5S/c1-11-7-14(5-6-16(11)21-2)23(19,20)10-12-3-4-13-9-22-17(18)15(13)8-12/h3-8,18H,9-10H2,1-2H3
InChIKeyTVPYZZUMJHGBNX-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.20
Rot. Bonds4

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

1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole (PubChem CID 58413776) has the molecular formula C16H17BO5S and a molecular weight of 332.19 g/mol. Its IUPAC name is 1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
PubChem CID58413776
Molecular FormulaC16H17BO5S
Molecular Weight332.19 g/mol
Exact Mass332.09
IUPAC Name1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
SMILESCOc1ccc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)cc1C
InChIInChI=1S/C16H17BO5S/c1-11-7-14(5-6-16(11)21-2)23(19,20)10-12-3-4-13-9-22-17(18)15(13)8-12/h3-8,18H,9-10H2,1-2H3
InChIKeyTVPYZZUMJHGBNX-UHFFFAOYSA-N
XLogP1.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.20
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

1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one
CID 58413752
methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413774
4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
CID 58343983
ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413782
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
(4-methoxy-3-methylphenyl)methanesulfonamide
CID 114999092
(4-methoxy-3-methylphenyl)methanesulfonyl chloride
CID 82239883
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one
CID 58344015
4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine
CID 117036279
2-(4-methoxy-3-methylphenyl)sulfonyl-N-methylethanamine
CID 95456204
N-[(4-methoxy-3-methylphenyl)sulfonylmethyl]ethanamine
CID 117036349
[2-methoxy-5-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
CID 65343771

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole (CID 58413776) is 1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole is COc1ccc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)cc1C.
What is the InChIKey of 1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole?
The InChIKey is TVPYZZUMJHGBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO5S/c1-11-7-14(5-6-16(11)21-2)23(19,20)10-12-3-4-13-9-22-17(18)15(13)8-12/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole?
1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole has a molecular weight of 332.19 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole is sourced from PubChem (CID 58413776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).