2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid

C15H14BNO7S — CID 67175096

IUPAC2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(O)ccc1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C15H14BNO7S/c18-12-3-4-14(10(5-12)6-15(19)20)25(22,23)17-11-2-1-9-8-24-16(21)13(9)7-11/h1-5,7,17-18,21H,6,8H2,(H,19,20)
InChIKeyBDJJWLUFHOAFHL-UHFFFAOYSA-N
MW363.16 g/mol
LogP0.04
Rot. Bonds5

About 2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid

2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid (PubChem CID 67175096) has the molecular formula C15H14BNO7S and a molecular weight of 363.16 g/mol. Its IUPAC name is 2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid
PubChem CID67175096
Molecular FormulaC15H14BNO7S
Molecular Weight363.16 g/mol
Exact Mass363.06
IUPAC Name2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(O)ccc1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C15H14BNO7S/c18-12-3-4-14(10(5-12)6-15(19)20)25(22,23)17-11-2-1-9-8-24-16(21)13(9)7-11/h1-5,7,17-18,21H,6,8H2,(H,19,20)
InChIKeyBDJJWLUFHOAFHL-UHFFFAOYSA-N
XLogP0.04
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid?
The IUPAC name of 2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid (CID 67175096) is 2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid is O=C(O)Cc1cc(O)ccc1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid?
The InChIKey is BDJJWLUFHOAFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BNO7S/c18-12-3-4-14(10(5-12)6-15(19)20)25(22,23)17-11-2-1-9-8-24-16(21)13(9)7-11/h1-5,7,17-18,21H,6,8H2,(H,19,20).
What are the key properties of 2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid?
2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid has a molecular weight of 363.16 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid is sourced from PubChem (CID 67175096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).