CID 59097316

C12H19BNO5S — CID 59097316

IUPAC—
SMILES[3H][B]SO[C@H]1C(C)(C)C(=O)N2COC(=O)[C@@]12[C@@H](O)C(C)C
InChIInChI=1S/C12H19BNO5S/c1-6(2)7(15)12-8(19-20-13)11(3,4)9(16)14(12)5-18-10(12)17/h6-8,13,15H,5H2,1-4H3/t7-,8-,12+/m0/s1/i13T
InChIKeyWDBGITSBLGCVKU-YGUQCNQTSA-N
MW302.17 g/mol
LogP-0.03
Rot. Bonds5

About CID 59097316

CID 59097316 (PubChem CID 59097316) has the molecular formula C12H19BNO5S and a molecular weight of 302.17 g/mol.

Molecular Properties

Compound NameCID 59097316
PubChem CID59097316
Molecular FormulaC12H19BNO5S
Molecular Weight302.17 g/mol
Exact Mass302.12
IUPAC Name—
SMILES[3H][B]SO[C@H]1C(C)(C)C(=O)N2COC(=O)[C@@]12[C@@H](O)C(C)C
InChIInChI=1S/C12H19BNO5S/c1-6(2)7(15)12-8(19-20-13)11(3,4)9(16)14(12)5-18-10(12)17/h6-8,13,15H,5H2,1-4H3/t7-,8-,12+/m0/s1/i13T
InChIKeyWDBGITSBLGCVKU-YGUQCNQTSA-N
XLogP-0.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 5-0.03
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 59097316?
The IUPAC name of CID 59097316 (CID 59097316) is not available.
What is the SMILES notation for CID 59097316?
The canonical SMILES for CID 59097316 is [3H][B]SO[C@H]1C(C)(C)C(=O)N2COC(=O)[C@@]12[C@@H](O)C(C)C.
What is the InChIKey of CID 59097316?
The InChIKey is WDBGITSBLGCVKU-YGUQCNQTSA-N. The full InChI is InChI=1S/C12H19BNO5S/c1-6(2)7(15)12-8(19-20-13)11(3,4)9(16)14(12)5-18-10(12)17/h6-8,13,15H,5H2,1-4H3/t7-,8-,12+/m0/s1/i13T.
What are the key properties of CID 59097316?
CID 59097316 has a molecular weight of 302.17 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59097316 is sourced from PubChem (CID 59097316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).