CID 123502837

C6H5BO3S — CID 123502837

IUPAC—
SMILES[B]SCc1cc(=O)c(O)co1
InChIInChI=1S/C6H5BO3S/c7-11-3-4-1-5(8)6(9)2-10-4/h1-2,9H,3H2
InChIKeyVLWSKXPOMSZUQD-UHFFFAOYSA-N
MW167.98 g/mol
LogP0.66
Rot. Bonds2

About CID 123502837

CID 123502837 (PubChem CID 123502837) has the molecular formula C6H5BO3S and a molecular weight of 167.98 g/mol.

Molecular Properties

Compound NameCID 123502837
PubChem CID123502837
Molecular FormulaC6H5BO3S
Molecular Weight167.98 g/mol
Exact Mass168.01
IUPAC Name—
SMILES[B]SCc1cc(=O)c(O)co1
InChIInChI=1S/C6H5BO3S/c7-11-3-4-1-5(8)6(9)2-10-4/h1-2,9H,3H2
InChIKeyVLWSKXPOMSZUQD-UHFFFAOYSA-N
XLogP0.66
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.98
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 CID 123502837?
The IUPAC name of CID 123502837 (CID 123502837) is not available.
What is the SMILES notation for CID 123502837?
The canonical SMILES for CID 123502837 is [B]SCc1cc(=O)c(O)co1.
What is the InChIKey of CID 123502837?
The InChIKey is VLWSKXPOMSZUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BO3S/c7-11-3-4-1-5(8)6(9)2-10-4/h1-2,9H,3H2.
What are the key properties of CID 123502837?
CID 123502837 has a molecular weight of 167.98 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123502837 is sourced from PubChem (CID 123502837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).