CID 159682573

C15H12NaO4S — CID 159682573

IUPAC—
SMILESC=O.O=S(=O)(O)c1cccc2cc3ccccc3cc12.[Na]
InChIInChI=1S/C14H10O3S.CH2O.Na/c15-18(16,17)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;1-2;/h1-9H,(H,15,16,17);1H2;
InChIKeyMVJSWLYRWZKWIH-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.67
Rot. Bonds1

About CID 159682573

CID 159682573 (PubChem CID 159682573) has the molecular formula C15H12NaO4S and a molecular weight of 311.31 g/mol.

Molecular Properties

Compound NameCID 159682573
PubChem CID159682573
Molecular FormulaC15H12NaO4S
Molecular Weight311.31 g/mol
Exact Mass311.04
IUPAC Name—
SMILESC=O.O=S(=O)(O)c1cccc2cc3ccccc3cc12.[Na]
InChIInChI=1S/C14H10O3S.CH2O.Na/c15-18(16,17)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;1-2;/h1-9H,(H,15,16,17);1H2;
InChIKeyMVJSWLYRWZKWIH-UHFFFAOYSA-N
XLogP2.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159682573?
The IUPAC name of CID 159682573 (CID 159682573) is not available.
What is the SMILES notation for CID 159682573?
The canonical SMILES for CID 159682573 is C=O.O=S(=O)(O)c1cccc2cc3ccccc3cc12.[Na].
What is the InChIKey of CID 159682573?
The InChIKey is MVJSWLYRWZKWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S.CH2O.Na/c15-18(16,17)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;1-2;/h1-9H,(H,15,16,17);1H2;.
What are the key properties of CID 159682573?
CID 159682573 has a molecular weight of 311.31 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159682573 is sourced from PubChem (CID 159682573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).