CID 174093755

C13H9B3F6O5S — CID 174093755

IUPAC—
SMILES[B]Cc1cc([B])cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1C[B]
InChIInChI=1S/C13H9B3F6O5S/c14-3-6-1-7(16)2-8(9(6)4-15)10(23)27-11(12(17,18)19,13(20,21)22)5-28(24,25)26/h1-2H,3-5H2,(H,24,25,26)
InChIKeySAWHWBVEKQWUGX-UHFFFAOYSA-N
MW423.70 g/mol
LogP0.73
Rot. Bonds6

About CID 174093755

CID 174093755 (PubChem CID 174093755) has the molecular formula C13H9B3F6O5S and a molecular weight of 423.70 g/mol.

Molecular Properties

Compound NameCID 174093755
PubChem CID174093755
Molecular FormulaC13H9B3F6O5S
Molecular Weight423.70 g/mol
Exact Mass424.04
IUPAC Name—
SMILES[B]Cc1cc([B])cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1C[B]
InChIInChI=1S/C13H9B3F6O5S/c14-3-6-1-7(16)2-8(9(6)4-15)10(23)27-11(12(17,18)19,13(20,21)22)5-28(24,25)26/h1-2H,3-5H2,(H,24,25,26)
InChIKeySAWHWBVEKQWUGX-UHFFFAOYSA-N
XLogP0.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.70
LogP ≤ 50.73
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'}

Analyze CID 174093755 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 167636295
CID 167636295
3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
CID 134237637
CID 157106049
CID 157106049
CID 158038663
CID 158038663
2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 170531077
CID 157177011
CID 157177011
CID 157320836
CID 157320836
2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 155323482
CID 174065471
CID 174065471
CID 174093762
CID 174093762
3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134379923
3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid
CID 155323453

Frequently Asked Questions

What is the IUPAC name of CID 174093755?
The IUPAC name of CID 174093755 (CID 174093755) is not available.
What is the SMILES notation for CID 174093755?
The canonical SMILES for CID 174093755 is [B]Cc1cc([B])cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1C[B].
What is the InChIKey of CID 174093755?
The InChIKey is SAWHWBVEKQWUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9B3F6O5S/c14-3-6-1-7(16)2-8(9(6)4-15)10(23)27-11(12(17,18)19,13(20,21)22)5-28(24,25)26/h1-2H,3-5H2,(H,24,25,26).
What are the key properties of CID 174093755?
CID 174093755 has a molecular weight of 423.70 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174093755 is sourced from PubChem (CID 174093755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).