CID 140704944

C12H24BO5PS — CID 140704944

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(C)C)[C@@H](OP(O)(=S)C(C)C)[C@H]1OC
InChIInChI=1S/C12H24BO5PS/c1-7(2)16-6-9-10(11(15-5)12(13)17-9)18-19(14,20)8(3)4/h7-12H,6H2,1-5H3,(H,14,20)/t9-,10-,11-,12-,19?/m1/s1
InChIKeyISIGWGWBVUFHGZ-VTAQXADUSA-N
MW322.17 g/mol
LogP1.42
Rot. Bonds7

About CID 140704944

CID 140704944 (PubChem CID 140704944) has the molecular formula C12H24BO5PS and a molecular weight of 322.17 g/mol.

Molecular Properties

Compound NameCID 140704944
PubChem CID140704944
Molecular FormulaC12H24BO5PS
Molecular Weight322.17 g/mol
Exact Mass322.12
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(C)C)[C@@H](OP(O)(=S)C(C)C)[C@H]1OC
InChIInChI=1S/C12H24BO5PS/c1-7(2)16-6-9-10(11(15-5)12(13)17-9)18-19(14,20)8(3)4/h7-12H,6H2,1-5H3,(H,14,20)/t9-,10-,11-,12-,19?/m1/s1
InChIKeyISIGWGWBVUFHGZ-VTAQXADUSA-N
XLogP1.42
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 51.42
H-Bond Donors ≤ 51
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 140704944?
The IUPAC name of CID 140704944 (CID 140704944) is not available.
What is the SMILES notation for CID 140704944?
The canonical SMILES for CID 140704944 is [B][C@@H]1O[C@H](COC(C)C)[C@@H](OP(O)(=S)C(C)C)[C@H]1OC.
What is the InChIKey of CID 140704944?
The InChIKey is ISIGWGWBVUFHGZ-VTAQXADUSA-N. The full InChI is InChI=1S/C12H24BO5PS/c1-7(2)16-6-9-10(11(15-5)12(13)17-9)18-19(14,20)8(3)4/h7-12H,6H2,1-5H3,(H,14,20)/t9-,10-,11-,12-,19?/m1/s1.
What are the key properties of CID 140704944?
CID 140704944 has a molecular weight of 322.17 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140704944 is sourced from PubChem (CID 140704944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).