CID 158293488

C12H14NO5PS — CID 158293488

IUPAC—
SMILESNP(=O)(O)S(=O)(=O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.H4NO5PS/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-7(2,3)8(4,5)6/h1-10H;(H3,1,2,3)(H,4,5,6)
InChIKeyGLQCLJBUMBVLQF-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.29
Rot. Bonds2

About CID 158293488

CID 158293488 (PubChem CID 158293488) has the molecular formula C12H14NO5PS and a molecular weight of 315.29 g/mol.

Molecular Properties

Compound NameCID 158293488
PubChem CID158293488
Molecular FormulaC12H14NO5PS
Molecular Weight315.29 g/mol
Exact Mass315.03
IUPAC Name—
SMILESNP(=O)(O)S(=O)(=O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.H4NO5PS/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-7(2,3)8(4,5)6/h1-10H;(H3,1,2,3)(H,4,5,6)
InChIKeyGLQCLJBUMBVLQF-UHFFFAOYSA-N
XLogP2.29
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158293488?
The IUPAC name of CID 158293488 (CID 158293488) is not available.
What is the SMILES notation for CID 158293488?
The canonical SMILES for CID 158293488 is NP(=O)(O)S(=O)(=O)O.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 158293488?
The InChIKey is GLQCLJBUMBVLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.H4NO5PS/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-7(2,3)8(4,5)6/h1-10H;(H3,1,2,3)(H,4,5,6).
What are the key properties of CID 158293488?
CID 158293488 has a molecular weight of 315.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158293488 is sourced from PubChem (CID 158293488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).