[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid

C14H13BN2O6S — CID 86655221

IUPAC[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H13BN2O6S/c18-14(19)16-10-3-5-12(6-4-10)24(21,22)17-11-2-1-9-8-23-15(20)13(9)7-11/h1-7,16-17,20H,8H2,(H,18,19)
InChIKeyXDWJEHVCINFBRF-UHFFFAOYSA-N
MW348.15 g/mol
LogP0.80
Rot. Bonds4

About [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid

[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid (PubChem CID 86655221) has the molecular formula C14H13BN2O6S and a molecular weight of 348.15 g/mol. Its IUPAC name is [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
PubChem CID86655221
Molecular FormulaC14H13BN2O6S
Molecular Weight348.15 g/mol
Exact Mass348.06
IUPAC Name[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H13BN2O6S/c18-14(19)16-10-3-5-12(6-4-10)24(21,22)17-11-2-1-9-8-23-15(20)13(9)7-11/h1-7,16-17,20H,8H2,(H,18,19)
InChIKeyXDWJEHVCINFBRF-UHFFFAOYSA-N
XLogP0.80
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide
CID 67174381
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide
CID 59525453
2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid
CID 67175096
N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide
CID 52950291
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide
CID 59755206
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide
CID 67174531
N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171350170
1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine
CID 54587116
S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147711467
(4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 139270772
N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium
CID 149211697
N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 59525448

Frequently Asked Questions

What is the IUPAC name of [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid?
The IUPAC name of [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid (CID 86655221) is [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid?
The canonical SMILES for [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid is O=C(O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid?
The InChIKey is XDWJEHVCINFBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O6S/c18-14(19)16-10-3-5-12(6-4-10)24(21,22)17-11-2-1-9-8-23-15(20)13(9)7-11/h1-7,16-17,20H,8H2,(H,18,19).
What are the key properties of [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid?
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid has a molecular weight of 348.15 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid is sourced from PubChem (CID 86655221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).