CID 59097295

C14H23BNO5S — CID 59097295

IUPAC—
SMILES[3H][B]SO[C@@H]1C(C)(C)C(=O)N2C(C)(C)OC(=O)[C@]12[C@H](O)C(C)C
InChIInChI=1S/C14H23BNO5S/c1-7(2)8(17)14-9(21-22-15)12(3,4)10(18)16(14)13(5,6)20-11(14)19/h7-9,15,17H,1-6H3/t8-,9-,14+/m1/s1/i15T
InChIKeyYBPMDOWHFUURSO-IVBBMMPFSA-N
MW330.23 g/mol
LogP0.75
Rot. Bonds5

About CID 59097295

CID 59097295 (PubChem CID 59097295) has the molecular formula C14H23BNO5S and a molecular weight of 330.23 g/mol.

Molecular Properties

Compound NameCID 59097295
PubChem CID59097295
Molecular FormulaC14H23BNO5S
Molecular Weight330.23 g/mol
Exact Mass330.15
IUPAC Name—
SMILES[3H][B]SO[C@@H]1C(C)(C)C(=O)N2C(C)(C)OC(=O)[C@]12[C@H](O)C(C)C
InChIInChI=1S/C14H23BNO5S/c1-7(2)8(17)14-9(21-22-15)12(3,4)10(18)16(14)13(5,6)20-11(14)19/h7-9,15,17H,1-6H3/t8-,9-,14+/m1/s1/i15T
InChIKeyYBPMDOWHFUURSO-IVBBMMPFSA-N
XLogP0.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59097295?
The IUPAC name of CID 59097295 (CID 59097295) is not available.
What is the SMILES notation for CID 59097295?
The canonical SMILES for CID 59097295 is [3H][B]SO[C@@H]1C(C)(C)C(=O)N2C(C)(C)OC(=O)[C@]12[C@H](O)C(C)C.
What is the InChIKey of CID 59097295?
The InChIKey is YBPMDOWHFUURSO-IVBBMMPFSA-N. The full InChI is InChI=1S/C14H23BNO5S/c1-7(2)8(17)14-9(21-22-15)12(3,4)10(18)16(14)13(5,6)20-11(14)19/h7-9,15,17H,1-6H3/t8-,9-,14+/m1/s1/i15T.
What are the key properties of CID 59097295?
CID 59097295 has a molecular weight of 330.23 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59097295 is sourced from PubChem (CID 59097295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).