CID 153335895

C7H10BF3O4S — CID 153335895

IUPAC—
SMILES[B]C(O)(CC1(C(F)(F)F)CC1)OS(C)(=O)=O
InChIInChI=1S/C7H10BF3O4S/c1-16(13,14)15-6(8,12)4-5(2-3-5)7(9,10)11/h12H,2-4H2,1H3
InChIKeyYGYCSPKBEPPWSE-UHFFFAOYSA-N
MW258.03 g/mol
LogP0.51
Rot. Bonds4

About CID 153335895

CID 153335895 (PubChem CID 153335895) has the molecular formula C7H10BF3O4S and a molecular weight of 258.03 g/mol.

Molecular Properties

Compound NameCID 153335895
PubChem CID153335895
Molecular FormulaC7H10BF3O4S
Molecular Weight258.03 g/mol
Exact Mass258.03
IUPAC Name—
SMILES[B]C(O)(CC1(C(F)(F)F)CC1)OS(C)(=O)=O
InChIInChI=1S/C7H10BF3O4S/c1-16(13,14)15-6(8,12)4-5(2-3-5)7(9,10)11/h12H,2-4H2,1H3
InChIKeyYGYCSPKBEPPWSE-UHFFFAOYSA-N
XLogP0.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.03
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze CID 153335895 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 153335895?
The IUPAC name of CID 153335895 (CID 153335895) is not available.
What is the SMILES notation for CID 153335895?
The canonical SMILES for CID 153335895 is [B]C(O)(CC1(C(F)(F)F)CC1)OS(C)(=O)=O.
What is the InChIKey of CID 153335895?
The InChIKey is YGYCSPKBEPPWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BF3O4S/c1-16(13,14)15-6(8,12)4-5(2-3-5)7(9,10)11/h12H,2-4H2,1H3.
What are the key properties of CID 153335895?
CID 153335895 has a molecular weight of 258.03 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153335895 is sourced from PubChem (CID 153335895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).