CID 58350077

C11H14BFOS — CID 58350077

IUPAC—
SMILES[B]CC1C(O)CC(F)C1Cc1cccs1
InChIInChI=1S/C11H14BFOS/c12-6-9-8(10(13)5-11(9)14)4-7-2-1-3-15-7/h1-3,8-11,14H,4-6H2
InChIKeyHSCBUOXCYJMDSM-UHFFFAOYSA-N
MW224.11 g/mol
LogP2.21
Rot. Bonds3

About CID 58350077

CID 58350077 (PubChem CID 58350077) has the molecular formula C11H14BFOS and a molecular weight of 224.11 g/mol.

Molecular Properties

Compound NameCID 58350077
PubChem CID58350077
Molecular FormulaC11H14BFOS
Molecular Weight224.11 g/mol
Exact Mass224.08
IUPAC Name—
SMILES[B]CC1C(O)CC(F)C1Cc1cccs1
InChIInChI=1S/C11H14BFOS/c12-6-9-8(10(13)5-11(9)14)4-7-2-1-3-15-7/h1-3,8-11,14H,4-6H2
InChIKeyHSCBUOXCYJMDSM-UHFFFAOYSA-N
XLogP2.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.11
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58350077?
The IUPAC name of CID 58350077 (CID 58350077) is not available.
What is the SMILES notation for CID 58350077?
The canonical SMILES for CID 58350077 is [B]CC1C(O)CC(F)C1Cc1cccs1.
What is the InChIKey of CID 58350077?
The InChIKey is HSCBUOXCYJMDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BFOS/c12-6-9-8(10(13)5-11(9)14)4-7-2-1-3-15-7/h1-3,8-11,14H,4-6H2.
What are the key properties of CID 58350077?
CID 58350077 has a molecular weight of 224.11 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58350077 is sourced from PubChem (CID 58350077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).