CID 173016081

C14H10Na2O6S2 — CID 173016081

IUPAC—
SMILESO=S(=O)(O)c1ccc2cc3ccccc3cc2c1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C14H10O6S2.2Na/c15-21(16,17)13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)22(18,19)20;;/h1-8H,(H,15,16,17)(H,18,19,20);;
InChIKeyBPFTUXXLPCDSKZ-UHFFFAOYSA-N
MW384.34 g/mol
LogP1.72
Rot. Bonds2

About CID 173016081

CID 173016081 (PubChem CID 173016081) has the molecular formula C14H10Na2O6S2 and a molecular weight of 384.34 g/mol.

Molecular Properties

Compound NameCID 173016081
PubChem CID173016081
Molecular FormulaC14H10Na2O6S2
Molecular Weight384.34 g/mol
Exact Mass383.97
IUPAC Name—
SMILESO=S(=O)(O)c1ccc2cc3ccccc3cc2c1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C14H10O6S2.2Na/c15-21(16,17)13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)22(18,19)20;;/h1-8H,(H,15,16,17)(H,18,19,20);;
InChIKeyBPFTUXXLPCDSKZ-UHFFFAOYSA-N
XLogP1.72
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 173016081?
The IUPAC name of CID 173016081 (CID 173016081) is not available.
What is the SMILES notation for CID 173016081?
The canonical SMILES for CID 173016081 is O=S(=O)(O)c1ccc2cc3ccccc3cc2c1S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 173016081?
The InChIKey is BPFTUXXLPCDSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6S2.2Na/c15-21(16,17)13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)22(18,19)20;;/h1-8H,(H,15,16,17)(H,18,19,20);;.
What are the key properties of CID 173016081?
CID 173016081 has a molecular weight of 384.34 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173016081 is sourced from PubChem (CID 173016081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).