CID 157177011

C11H9BF6O4S — CID 157177011

IUPAC—
SMILES[B]Cc1cccc(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C11H9BF6O4S/c12-5-7-2-1-3-8(4-7)22-9(10(13,14)15,11(16,17)18)6-23(19,20)21/h1-4H,5-6H2,(H,19,20,21)
InChIKeyOTMXNLVAELBQPE-UHFFFAOYSA-N
MW362.06 g/mol
LogP2.49
Rot. Bonds5

About CID 157177011

CID 157177011 (PubChem CID 157177011) has the molecular formula C11H9BF6O4S and a molecular weight of 362.06 g/mol.

Molecular Properties

Compound NameCID 157177011
PubChem CID157177011
Molecular FormulaC11H9BF6O4S
Molecular Weight362.06 g/mol
Exact Mass362.02
IUPAC Name—
SMILES[B]Cc1cccc(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C11H9BF6O4S/c12-5-7-2-1-3-8(4-7)22-9(10(13,14)15,11(16,17)18)6-23(19,20)21/h1-4H,5-6H2,(H,19,20,21)
InChIKeyOTMXNLVAELBQPE-UHFFFAOYSA-N
XLogP2.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.06
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 157177011 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

2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
CID 159924139
CID 157106049
CID 157106049
CID 163958367
CID 163958367
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid
CID 70526950
CID 158834282
CID 158834282
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 83306649
(2R)-1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 86814419
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
[3-(aminomethoxy)phenoxy]methanamine;sulfuric acid
CID 70462487

Frequently Asked Questions

What is the IUPAC name of CID 157177011?
The IUPAC name of CID 157177011 (CID 157177011) is not available.
What is the SMILES notation for CID 157177011?
The canonical SMILES for CID 157177011 is [B]Cc1cccc(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of CID 157177011?
The InChIKey is OTMXNLVAELBQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BF6O4S/c12-5-7-2-1-3-8(4-7)22-9(10(13,14)15,11(16,17)18)6-23(19,20)21/h1-4H,5-6H2,(H,19,20,21).
What are the key properties of CID 157177011?
CID 157177011 has a molecular weight of 362.06 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157177011 is sourced from PubChem (CID 157177011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).