CID 157414187

C10H10BClO5S — CID 157414187

IUPAC—
SMILES[B]Cc1ccc(Cl)c(C(=O)OCCS(=O)(=O)O)c1
InChIInChI=1S/C10H10BClO5S/c11-6-7-1-2-9(12)8(5-7)10(13)17-3-4-18(14,15)16/h1-2,5H,3-4,6H2,(H,14,15,16)
InChIKeyUWHFEDHNDMYDBF-UHFFFAOYSA-N
MW288.52 g/mol
LogP1.05
Rot. Bonds5

About CID 157414187

CID 157414187 (PubChem CID 157414187) has the molecular formula C10H10BClO5S and a molecular weight of 288.52 g/mol.

Molecular Properties

Compound NameCID 157414187
PubChem CID157414187
Molecular FormulaC10H10BClO5S
Molecular Weight288.52 g/mol
Exact Mass288.00
IUPAC Name—
SMILES[B]Cc1ccc(Cl)c(C(=O)OCCS(=O)(=O)O)c1
InChIInChI=1S/C10H10BClO5S/c11-6-7-1-2-9(12)8(5-7)10(13)17-3-4-18(14,15)16/h1-2,5H,3-4,6H2,(H,14,15,16)
InChIKeyUWHFEDHNDMYDBF-UHFFFAOYSA-N
XLogP1.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.52
LogP ≤ 51.05
H-Bond Donors ≤ 51
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 157414187?
The IUPAC name of CID 157414187 (CID 157414187) is not available.
What is the SMILES notation for CID 157414187?
The canonical SMILES for CID 157414187 is [B]Cc1ccc(Cl)c(C(=O)OCCS(=O)(=O)O)c1.
What is the InChIKey of CID 157414187?
The InChIKey is UWHFEDHNDMYDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BClO5S/c11-6-7-1-2-9(12)8(5-7)10(13)17-3-4-18(14,15)16/h1-2,5H,3-4,6H2,(H,14,15,16).
What are the key properties of CID 157414187?
CID 157414187 has a molecular weight of 288.52 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157414187 is sourced from PubChem (CID 157414187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).