N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide

C12H12BNO6S — CID 59525453

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)B(O)OC2)c1ccc(CO)o1
InChIInChI=1S/C12H12BNO6S/c15-6-10-3-4-12(20-10)21(17,18)14-9-2-1-8-7-19-13(16)11(8)5-9/h1-5,14-16H,6-7H2
InChIKeyCMOLUSMMUWKMEN-UHFFFAOYSA-N
MW309.11 g/mol
LogP-0.21
Rot. Bonds4

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide (PubChem CID 59525453) has the molecular formula C12H12BNO6S and a molecular weight of 309.11 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide
PubChem CID59525453
Molecular FormulaC12H12BNO6S
Molecular Weight309.11 g/mol
Exact Mass309.05
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)B(O)OC2)c1ccc(CO)o1
InChIInChI=1S/C12H12BNO6S/c15-6-10-3-4-12(20-10)21(17,18)14-9-2-1-8-7-19-13(16)11(8)5-9/h1-5,14-16H,6-7H2
InChIKeyCMOLUSMMUWKMEN-UHFFFAOYSA-N
XLogP-0.21
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
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 N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide (CID 59525453) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide is O=S(=O)(Nc1ccc2c(c1)B(O)OC2)c1ccc(CO)o1.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide?
The InChIKey is CMOLUSMMUWKMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BNO6S/c15-6-10-3-4-12(20-10)21(17,18)14-9-2-1-8-7-19-13(16)11(8)5-9/h1-5,14-16H,6-7H2.
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide has a molecular weight of 309.11 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide is sourced from PubChem (CID 59525453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).