CID 90371270

C7H13BO6P2S — CID 90371270

IUPAC—
SMILES[B][C@@H]1O[C@H](/C=C/P(=O)(O)O)C[C@H]1OP(C)(O)=S
InChIInChI=1S/C7H13BO6P2S/c1-15(9,17)14-6-4-5(13-7(6)8)2-3-16(10,11)12/h2-3,5-7H,4H2,1H3,(H,9,17)(H2,10,11,12)/b3-2+/t5-,6-,7-,15?/m1/s1
InChIKeyQYXOIQOGMUACAJ-WBDPSCIASA-N
MW298.00 g/mol
LogP0.28
Rot. Bonds4

About CID 90371270

CID 90371270 (PubChem CID 90371270) has the molecular formula C7H13BO6P2S and a molecular weight of 298.00 g/mol.

Molecular Properties

Compound NameCID 90371270
PubChem CID90371270
Molecular FormulaC7H13BO6P2S
Molecular Weight298.00 g/mol
Exact Mass298.00
IUPAC Name—
SMILES[B][C@@H]1O[C@H](/C=C/P(=O)(O)O)C[C@H]1OP(C)(O)=S
InChIInChI=1S/C7H13BO6P2S/c1-15(9,17)14-6-4-5(13-7(6)8)2-3-16(10,11)12/h2-3,5-7H,4H2,1H3,(H,9,17)(H2,10,11,12)/b3-2+/t5-,6-,7-,15?/m1/s1
InChIKeyQYXOIQOGMUACAJ-WBDPSCIASA-N
XLogP0.28
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.00
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 90371270?
The IUPAC name of CID 90371270 (CID 90371270) is not available.
What is the SMILES notation for CID 90371270?
The canonical SMILES for CID 90371270 is [B][C@@H]1O[C@H](/C=C/P(=O)(O)O)C[C@H]1OP(C)(O)=S.
What is the InChIKey of CID 90371270?
The InChIKey is QYXOIQOGMUACAJ-WBDPSCIASA-N. The full InChI is InChI=1S/C7H13BO6P2S/c1-15(9,17)14-6-4-5(13-7(6)8)2-3-16(10,11)12/h2-3,5-7H,4H2,1H3,(H,9,17)(H2,10,11,12)/b3-2+/t5-,6-,7-,15?/m1/s1.
What are the key properties of CID 90371270?
CID 90371270 has a molecular weight of 298.00 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90371270 is sourced from PubChem (CID 90371270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).