CID 59063508

C16H28B2O6PS2- — CID 59063508

IUPAC—
SMILES[B][C@H]1C[C@@H](OC(C)C)[C@@H](CSP(=O)([O-])S[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C16H29B2O6PS2/c1-9(2)21-7-12-14(6-16(18)23-12)27-25(19,20)26-8-13-11(22-10(3)4)5-15(17)24-13/h9-16H,5-8H2,1-4H3,(H,19,20)/p-1/t11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyVPJIUMUJNJWUNV-VUVWGQCBSA-M
MW433.13 g/mol
LogP2.08
Rot. Bonds10

About CID 59063508

CID 59063508 (PubChem CID 59063508) has the molecular formula C16H28B2O6PS2- and a molecular weight of 433.13 g/mol.

Molecular Properties

Compound NameCID 59063508
PubChem CID59063508
Molecular FormulaC16H28B2O6PS2-
Molecular Weight433.13 g/mol
Exact Mass433.13
IUPAC Name—
SMILES[B][C@H]1C[C@@H](OC(C)C)[C@@H](CSP(=O)([O-])S[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C16H29B2O6PS2/c1-9(2)21-7-12-14(6-16(18)23-12)27-25(19,20)26-8-13-11(22-10(3)4)5-15(17)24-13/h9-16H,5-8H2,1-4H3,(H,19,20)/p-1/t11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyVPJIUMUJNJWUNV-VUVWGQCBSA-M
XLogP2.08
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.13
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 59063508?
The IUPAC name of CID 59063508 (CID 59063508) is not available.
What is the SMILES notation for CID 59063508?
The canonical SMILES for CID 59063508 is [B][C@H]1C[C@@H](OC(C)C)[C@@H](CSP(=O)([O-])S[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1.
What is the InChIKey of CID 59063508?
The InChIKey is VPJIUMUJNJWUNV-VUVWGQCBSA-M. The full InChI is InChI=1S/C16H29B2O6PS2/c1-9(2)21-7-12-14(6-16(18)23-12)27-25(19,20)26-8-13-11(22-10(3)4)5-15(17)24-13/h9-16H,5-8H2,1-4H3,(H,19,20)/p-1/t11-,12-,13-,14-,15-,16-/m1/s1.
What are the key properties of CID 59063508?
CID 59063508 has a molecular weight of 433.13 g/mol, XLogP of 2.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59063508 is sourced from PubChem (CID 59063508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).