methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate

C15H14BNO4S — CID 143895404

IUPACmethyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SNc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C15H14BNO4S/c1-20-15(18)10-3-6-13(7-4-10)22-17-12-5-2-11-9-21-16(19)14(11)8-12/h2-8,17,19H,9H2,1H3
InChIKeyWEMGKEARZAXLMQ-UHFFFAOYSA-N
MW315.16 g/mol
LogP1.81
Rot. Bonds4

About methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate

methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate (PubChem CID 143895404) has the molecular formula C15H14BNO4S and a molecular weight of 315.16 g/mol. Its IUPAC name is methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate
PubChem CID143895404
Molecular FormulaC15H14BNO4S
Molecular Weight315.16 g/mol
Exact Mass315.07
IUPAC Namemethyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SNc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C15H14BNO4S/c1-20-15(18)10-3-6-13(7-4-10)22-17-12-5-2-11-9-21-16(19)14(11)8-12/h2-8,17,19H,9H2,1H3
InChIKeyWEMGKEARZAXLMQ-UHFFFAOYSA-N
XLogP1.81
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate
CID 139271327
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide
CID 68567912
ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate
CID 163369772
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
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide
CID 58404201
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea
CID 70792021
1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone
CID 162662140
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
CID 86655221
5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide
CID 46193907
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide
CID 67346877

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate?
The IUPAC name of methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate (CID 143895404) is methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate?
The canonical SMILES for methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate is COC(=O)c1ccc(SNc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate?
The InChIKey is WEMGKEARZAXLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BNO4S/c1-20-15(18)10-3-6-13(7-4-10)22-17-12-5-2-11-9-21-16(19)14(11)8-12/h2-8,17,19H,9H2,1H3.
What are the key properties of methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate?
methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate has a molecular weight of 315.16 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate is sourced from PubChem (CID 143895404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).