CID 58658314

C7H14BO5PS — CID 58658314

IUPAC—
SMILES[B][C@@H]1S[C@H](COP(C)(=O)O)[C@H](OC)C1O
InChIInChI=1S/C7H14BO5PS/c1-12-6-4(3-13-14(2,10)11)15-7(8)5(6)9/h4-7,9H,3H2,1-2H3,(H,10,11)/t4-,5?,6+,7-/m1/s1
InChIKeyUILJFGQRMLGEOO-ZFGFBIEISA-N
MW252.04 g/mol
LogP-0.20
Rot. Bonds4

About CID 58658314

CID 58658314 (PubChem CID 58658314) has the molecular formula C7H14BO5PS and a molecular weight of 252.04 g/mol.

Molecular Properties

Compound NameCID 58658314
PubChem CID58658314
Molecular FormulaC7H14BO5PS
Molecular Weight252.04 g/mol
Exact Mass252.04
IUPAC Name—
SMILES[B][C@@H]1S[C@H](COP(C)(=O)O)[C@H](OC)C1O
InChIInChI=1S/C7H14BO5PS/c1-12-6-4(3-13-14(2,10)11)15-7(8)5(6)9/h4-7,9H,3H2,1-2H3,(H,10,11)/t4-,5?,6+,7-/m1/s1
InChIKeyUILJFGQRMLGEOO-ZFGFBIEISA-N
XLogP-0.20
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.04
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58658314?
The IUPAC name of CID 58658314 (CID 58658314) is not available.
What is the SMILES notation for CID 58658314?
The canonical SMILES for CID 58658314 is [B][C@@H]1S[C@H](COP(C)(=O)O)[C@H](OC)C1O.
What is the InChIKey of CID 58658314?
The InChIKey is UILJFGQRMLGEOO-ZFGFBIEISA-N. The full InChI is InChI=1S/C7H14BO5PS/c1-12-6-4(3-13-14(2,10)11)15-7(8)5(6)9/h4-7,9H,3H2,1-2H3,(H,10,11)/t4-,5?,6+,7-/m1/s1.
What are the key properties of CID 58658314?
CID 58658314 has a molecular weight of 252.04 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58658314 is sourced from PubChem (CID 58658314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).