CID 159387083

C8H10NaO4S — CID 159387083

IUPAC—
SMILESO.O=S(=O)(O)C=Cc1ccccc1.[Na]
InChIInChI=1S/C8H8O3S.Na.H2O/c9-12(10,11)7-6-8-4-2-1-3-5-8;;/h1-7H,(H,9,10,11);;1H2
InChIKeyLLQBXNGOUORNFV-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.34
Rot. Bonds2

About CID 159387083

CID 159387083 (PubChem CID 159387083) has the molecular formula C8H10NaO4S and a molecular weight of 225.22 g/mol.

Molecular Properties

Compound NameCID 159387083
PubChem CID159387083
Molecular FormulaC8H10NaO4S
Molecular Weight225.22 g/mol
Exact Mass225.02
IUPAC Name—
SMILESO.O=S(=O)(O)C=Cc1ccccc1.[Na]
InChIInChI=1S/C8H8O3S.Na.H2O/c9-12(10,11)7-6-8-4-2-1-3-5-8;;/h1-7H,(H,9,10,11);;1H2
InChIKeyLLQBXNGOUORNFV-UHFFFAOYSA-N
XLogP0.34
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 159387083?
The IUPAC name of CID 159387083 (CID 159387083) is not available.
What is the SMILES notation for CID 159387083?
The canonical SMILES for CID 159387083 is O.O=S(=O)(O)C=Cc1ccccc1.[Na].
What is the InChIKey of CID 159387083?
The InChIKey is LLQBXNGOUORNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S.Na.H2O/c9-12(10,11)7-6-8-4-2-1-3-5-8;;/h1-7H,(H,9,10,11);;1H2.
What are the key properties of CID 159387083?
CID 159387083 has a molecular weight of 225.22 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159387083 is sourced from PubChem (CID 159387083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).