CID 171608358

C6H6BO5S — CID 171608358

IUPAC—
SMILESO=S(=O)(O)c1ccc(O[B]O)cc1
InChIInChI=1S/C6H6BO5S/c8-7-12-5-1-3-6(4-2-5)13(9,10)11/h1-4,8H,(H,9,10,11)
InChIKeyRACVERKECSPFPX-UHFFFAOYSA-N
MW200.99 g/mol
LogP-0.16
Rot. Bonds3

About CID 171608358

CID 171608358 (PubChem CID 171608358) has the molecular formula C6H6BO5S and a molecular weight of 200.99 g/mol.

Molecular Properties

Compound NameCID 171608358
PubChem CID171608358
Molecular FormulaC6H6BO5S
Molecular Weight200.99 g/mol
Exact Mass201.00
IUPAC Name—
SMILESO=S(=O)(O)c1ccc(O[B]O)cc1
InChIInChI=1S/C6H6BO5S/c8-7-12-5-1-3-6(4-2-5)13(9,10)11/h1-4,8H,(H,9,10,11)
InChIKeyRACVERKECSPFPX-UHFFFAOYSA-N
XLogP-0.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.99
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171608358?
The IUPAC name of CID 171608358 (CID 171608358) is not available.
What is the SMILES notation for CID 171608358?
The canonical SMILES for CID 171608358 is O=S(=O)(O)c1ccc(O[B]O)cc1.
What is the InChIKey of CID 171608358?
The InChIKey is RACVERKECSPFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BO5S/c8-7-12-5-1-3-6(4-2-5)13(9,10)11/h1-4,8H,(H,9,10,11).
What are the key properties of CID 171608358?
CID 171608358 has a molecular weight of 200.99 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171608358 is sourced from PubChem (CID 171608358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).