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

C16H15BO5S — CID 162663142

IUPAC2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C16H15BO5S/c18-15(19)9-23-13-5-3-10(4-6-13)16(20)11-1-2-12-8-22-17(21)14(12)7-11/h1-7,16,20-21H,8-9H2,(H,18,19)
InChIKeyJMAHVXLVZHWUNJ-UHFFFAOYSA-N
MW330.17 g/mol
LogP1.16
Rot. Bonds5

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

2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid (PubChem CID 162663142) has the molecular formula C16H15BO5S and a molecular weight of 330.17 g/mol. Its IUPAC name is 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid
PubChem CID162663142
Molecular FormulaC16H15BO5S
Molecular Weight330.17 g/mol
Exact Mass330.07
IUPAC Name2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C16H15BO5S/c18-15(19)9-23-13-5-3-10(4-6-13)16(20)11-1-2-12-8-22-17(21)14(12)7-11/h1-7,16,20-21H,8-9H2,(H,18,19)
InChIKeyJMAHVXLVZHWUNJ-UHFFFAOYSA-N
XLogP1.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid (CID 162663142) is 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid?
The InChIKey is JMAHVXLVZHWUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BO5S/c18-15(19)9-23-13-5-3-10(4-6-13)16(20)11-1-2-12-8-22-17(21)14(12)7-11/h1-7,16,20-21H,8-9H2,(H,18,19).
What are the key properties of 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid?
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid has a molecular weight of 330.17 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 162663142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).