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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Related Compounds

1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone
CID 162662140
(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162648491
1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole
CID 58404165
tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid
CID 71008717
1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole
CID 157201026
N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
CID 171345515
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide
CID 58404201
2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid
CID 54542120
bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine
CID 167622711
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrolidine
CID 132526332

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).