CID 59589177

C13H15BFNO4S — CID 59589177

IUPAC—
SMILES[B]C(=O)N1CC[C@H](C(O)C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H15BFNO4S/c14-13(18)16-7-6-9(8-16)11(17)12(15)21(19,20)10-4-2-1-3-5-10/h1-5,9,11-12,17H,6-8H2/t9-,11?,12?/m0/s1
InChIKeyAKCSWGDAZYAUAT-GCVQQVDUSA-N
MW311.14 g/mol
LogP0.73
Rot. Bonds4

About CID 59589177

CID 59589177 (PubChem CID 59589177) has the molecular formula C13H15BFNO4S and a molecular weight of 311.14 g/mol.

Molecular Properties

Compound NameCID 59589177
PubChem CID59589177
Molecular FormulaC13H15BFNO4S
Molecular Weight311.14 g/mol
Exact Mass311.08
IUPAC Name—
SMILES[B]C(=O)N1CC[C@H](C(O)C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H15BFNO4S/c14-13(18)16-7-6-9(8-16)11(17)12(15)21(19,20)10-4-2-1-3-5-10/h1-5,9,11-12,17H,6-8H2/t9-,11?,12?/m0/s1
InChIKeyAKCSWGDAZYAUAT-GCVQQVDUSA-N
XLogP0.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 59589177?
The IUPAC name of CID 59589177 (CID 59589177) is not available.
What is the SMILES notation for CID 59589177?
The canonical SMILES for CID 59589177 is [B]C(=O)N1CC[C@H](C(O)C(F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of CID 59589177?
The InChIKey is AKCSWGDAZYAUAT-GCVQQVDUSA-N. The full InChI is InChI=1S/C13H15BFNO4S/c14-13(18)16-7-6-9(8-16)11(17)12(15)21(19,20)10-4-2-1-3-5-10/h1-5,9,11-12,17H,6-8H2/t9-,11?,12?/m0/s1.
What are the key properties of CID 59589177?
CID 59589177 has a molecular weight of 311.14 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59589177 is sourced from PubChem (CID 59589177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).