CID 58311901

C12H20B2O7PS- — CID 58311901

IUPAC—
SMILES[B]C1CC(OC)C(COP([O-])(=S)OC2CC([B])OC2COC)O1
InChIInChI=1S/C12H21B2O7PS/c1-16-5-9-8(4-12(14)19-9)21-22(15,23)18-6-10-7(17-2)3-11(13)20-10/h7-12H,3-6H2,1-2H3,(H,15,23)/p-1
InChIKeyBYYFKPWSHLUNBZ-UHFFFAOYSA-M
MW360.95 g/mol
LogP-0.80
Rot. Bonds8

About CID 58311901

CID 58311901 (PubChem CID 58311901) has the molecular formula C12H20B2O7PS- and a molecular weight of 360.95 g/mol.

Molecular Properties

Compound NameCID 58311901
PubChem CID58311901
Molecular FormulaC12H20B2O7PS-
Molecular Weight360.95 g/mol
Exact Mass361.09
IUPAC Name—
SMILES[B]C1CC(OC)C(COP([O-])(=S)OC2CC([B])OC2COC)O1
InChIInChI=1S/C12H21B2O7PS/c1-16-5-9-8(4-12(14)19-9)21-22(15,23)18-6-10-7(17-2)3-11(13)20-10/h7-12H,3-6H2,1-2H3,(H,15,23)/p-1
InChIKeyBYYFKPWSHLUNBZ-UHFFFAOYSA-M
XLogP-0.80
TPSA78.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.95
LogP ≤ 5-0.80
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 58311901?
The IUPAC name of CID 58311901 (CID 58311901) is not available.
What is the SMILES notation for CID 58311901?
The canonical SMILES for CID 58311901 is [B]C1CC(OC)C(COP([O-])(=S)OC2CC([B])OC2COC)O1.
What is the InChIKey of CID 58311901?
The InChIKey is BYYFKPWSHLUNBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21B2O7PS/c1-16-5-9-8(4-12(14)19-9)21-22(15,23)18-6-10-7(17-2)3-11(13)20-10/h7-12H,3-6H2,1-2H3,(H,15,23)/p-1.
What are the key properties of CID 58311901?
CID 58311901 has a molecular weight of 360.95 g/mol, XLogP of -0.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58311901 is sourced from PubChem (CID 58311901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).