CID 45157437

C6H6NaO8S2 — CID 45157437

IUPAC—
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C6H6O8S2.Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);
InChIKeyISLHTVXEVCZNHS-UHFFFAOYSA-N
MW293.23 g/mol
LogP-0.79
Rot. Bonds2

About CID 45157437

CID 45157437 (PubChem CID 45157437) has the molecular formula C6H6NaO8S2 and a molecular weight of 293.23 g/mol.

Molecular Properties

Compound NameCID 45157437
PubChem CID45157437
Molecular FormulaC6H6NaO8S2
Molecular Weight293.23 g/mol
Exact Mass292.94
IUPAC Name—
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C6H6O8S2.Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);
InChIKeyISLHTVXEVCZNHS-UHFFFAOYSA-N
XLogP-0.79
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 45157437?
The IUPAC name of CID 45157437 (CID 45157437) is not available.
What is the SMILES notation for CID 45157437?
The canonical SMILES for CID 45157437 is O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1.[Na].
What is the InChIKey of CID 45157437?
The InChIKey is ISLHTVXEVCZNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O8S2.Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);.
What are the key properties of CID 45157437?
CID 45157437 has a molecular weight of 293.23 g/mol, XLogP of -0.79, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45157437 is sourced from PubChem (CID 45157437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).