CID 158808190

C10H7BClF3O5S — CID 158808190

IUPAC—
SMILES[B]c1ccc(Cl)c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C10H7BClF3O5S/c11-5-1-2-7(12)6(3-5)9(16)20-8(10(13,14)15)4-21(17,18)19/h1-3,8H,4H2,(H,17,18,19)
InChIKeyGISUDAZBAAKLOD-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.11
Rot. Bonds4

About CID 158808190

CID 158808190 (PubChem CID 158808190) has the molecular formula C10H7BClF3O5S and a molecular weight of 342.49 g/mol.

Molecular Properties

Compound NameCID 158808190
PubChem CID158808190
Molecular FormulaC10H7BClF3O5S
Molecular Weight342.49 g/mol
Exact Mass341.97
IUPAC Name—
SMILES[B]c1ccc(Cl)c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C10H7BClF3O5S/c11-5-1-2-7(12)6(3-5)9(16)20-8(10(13,14)15)4-21(17,18)19/h1-3,8H,4H2,(H,17,18,19)
InChIKeyGISUDAZBAAKLOD-UHFFFAOYSA-N
XLogP1.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.11
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

2-Chlorobenzoic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
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2-Chlorobenzoic acid, 2,2,2-trifluoroethyl ester
CID 22149761
2-Chlorobenzoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
CID 91716685
2-Benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 23118491
2-Benzoyloxy-1,1-difluoropropane-1-sulfonic acid
CID 58226316
2-Benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 87412901
2-(4-Ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 118186330
3,3,3-Trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid
CID 129061645
3,3,3-Trifluoro-2-(2,3,4-trifluorobenzoyl)oxypropane-1-sulfonic acid
CID 129061656
2-(3,4-Difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061664
2-(2,6-Difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061667
3,3,3-Trifluoro-2-(2,4,6-trifluorobenzoyl)oxypropane-1-sulfonic acid
CID 129061669

Frequently Asked Questions

What is the IUPAC name of CID 158808190?
The IUPAC name of CID 158808190 (CID 158808190) is not available.
What is the SMILES notation for CID 158808190?
The canonical SMILES for CID 158808190 is [B]c1ccc(Cl)c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1.
What is the InChIKey of CID 158808190?
The InChIKey is GISUDAZBAAKLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BClF3O5S/c11-5-1-2-7(12)6(3-5)9(16)20-8(10(13,14)15)4-21(17,18)19/h1-3,8H,4H2,(H,17,18,19).
What are the key properties of CID 158808190?
CID 158808190 has a molecular weight of 342.49 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158808190 is sourced from PubChem (CID 158808190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).