CID 174078984

C8H3B4ClO3S — CID 174078984

IUPAC—
SMILES[B]C1([B])Oc2ccc(S(=O)(=O)Cl)cc2C1([B])[B]
InChIInChI=1S/C8H3B4ClO3S/c9-7(10)5-3-4(17(13,14)15)1-2-6(5)16-8(7,11)12/h1-3H
InChIKeyJRJDBWJEQXSADK-UHFFFAOYSA-N
MW257.88 g/mol
LogP-0.51
Rot. Bonds1

About CID 174078984

CID 174078984 (PubChem CID 174078984) has the molecular formula C8H3B4ClO3S and a molecular weight of 257.88 g/mol.

Molecular Properties

Compound NameCID 174078984
PubChem CID174078984
Molecular FormulaC8H3B4ClO3S
Molecular Weight257.88 g/mol
Exact Mass257.99
IUPAC Name—
SMILES[B]C1([B])Oc2ccc(S(=O)(=O)Cl)cc2C1([B])[B]
InChIInChI=1S/C8H3B4ClO3S/c9-7(10)5-3-4(17(13,14)15)1-2-6(5)16-8(7,11)12/h1-3H
InChIKeyJRJDBWJEQXSADK-UHFFFAOYSA-N
XLogP-0.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.88
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 174078984?
The IUPAC name of CID 174078984 (CID 174078984) is not available.
What is the SMILES notation for CID 174078984?
The canonical SMILES for CID 174078984 is [B]C1([B])Oc2ccc(S(=O)(=O)Cl)cc2C1([B])[B].
What is the InChIKey of CID 174078984?
The InChIKey is JRJDBWJEQXSADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3B4ClO3S/c9-7(10)5-3-4(17(13,14)15)1-2-6(5)16-8(7,11)12/h1-3H.
What are the key properties of CID 174078984?
CID 174078984 has a molecular weight of 257.88 g/mol, XLogP of -0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174078984 is sourced from PubChem (CID 174078984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).