CID 173386463

C16H16NaO5S2 — CID 173386463

IUPAC—
SMILESO=S1c2ccccc2Cc2c(OCCCS(=O)(=O)O)cccc21.[Na]
InChIInChI=1S/C16H16O5S2.Na/c17-22-15-7-2-1-5-12(15)11-13-14(6-3-8-16(13)22)21-9-4-10-23(18,19)20;/h1-3,5-8H,4,9-11H2,(H,18,19,20);
InChIKeyBRHBFJACGGZABS-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.03
Rot. Bonds5

About CID 173386463

CID 173386463 (PubChem CID 173386463) has the molecular formula C16H16NaO5S2 and a molecular weight of 375.42 g/mol.

Molecular Properties

Compound NameCID 173386463
PubChem CID173386463
Molecular FormulaC16H16NaO5S2
Molecular Weight375.42 g/mol
Exact Mass375.03
IUPAC Name—
SMILESO=S1c2ccccc2Cc2c(OCCCS(=O)(=O)O)cccc21.[Na]
InChIInChI=1S/C16H16O5S2.Na/c17-22-15-7-2-1-5-12(15)11-13-14(6-3-8-16(13)22)21-9-4-10-23(18,19)20;/h1-3,5-8H,4,9-11H2,(H,18,19,20);
InChIKeyBRHBFJACGGZABS-UHFFFAOYSA-N
XLogP2.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 173386463 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 173386463?
The IUPAC name of CID 173386463 (CID 173386463) is not available.
What is the SMILES notation for CID 173386463?
The canonical SMILES for CID 173386463 is O=S1c2ccccc2Cc2c(OCCCS(=O)(=O)O)cccc21.[Na].
What is the InChIKey of CID 173386463?
The InChIKey is BRHBFJACGGZABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S2.Na/c17-22-15-7-2-1-5-12(15)11-13-14(6-3-8-16(13)22)21-9-4-10-23(18,19)20;/h1-3,5-8H,4,9-11H2,(H,18,19,20);.
What are the key properties of CID 173386463?
CID 173386463 has a molecular weight of 375.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173386463 is sourced from PubChem (CID 173386463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).