MENADIOL DISULFATE DISODIUM SALT TRIHYDRATE

C11H16Na2O11S2 — CID 126959797

IUPAC—
SMILESCc1cc(OS(=O)(=O)O)c2ccccc2c1OS(=O)(=O)O.O.O.O.[Na].[Na]
InChIInChI=1S/C11H10O8S2.2Na.3H2O/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;;;;/h2-6H,1H3,(H,12,13,14)(H,15,16,17);;;3*1H2
InChIKeyBBSSOAXNQLAVDZ-UHFFFAOYSA-N
MW434.35 g/mol
LogP-1.72
Rot. Bonds4

About MENADIOL DISULFATE DISODIUM SALT TRIHYDRATE

MENADIOL DISULFATE DISODIUM SALT TRIHYDRATE (PubChem CID 126959797) has the molecular formula C11H16Na2O11S2 and a molecular weight of 434.35 g/mol.

Molecular Properties

Compound NameMENADIOL DISULFATE DISODIUM SALT TRIHYDRATE
PubChem CID126959797
Molecular FormulaC11H16Na2O11S2
Molecular Weight434.35 g/mol
Exact Mass433.99
IUPAC Name—
SMILESCc1cc(OS(=O)(=O)O)c2ccccc2c1OS(=O)(=O)O.O.O.O.[Na].[Na]
InChIInChI=1S/C11H10O8S2.2Na.3H2O/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;;;;/h2-6H,1H3,(H,12,13,14)(H,15,16,17);;;3*1H2
InChIKeyBBSSOAXNQLAVDZ-UHFFFAOYSA-N
XLogP-1.72
TPSA221.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of MENADIOL DISULFATE DISODIUM SALT TRIHYDRATE?
The IUPAC name of MENADIOL DISULFATE DISODIUM SALT TRIHYDRATE (CID 126959797) is not available.
What is the SMILES notation for MENADIOL DISULFATE DISODIUM SALT TRIHYDRATE?
The canonical SMILES for MENADIOL DISULFATE DISODIUM SALT TRIHYDRATE is Cc1cc(OS(=O)(=O)O)c2ccccc2c1OS(=O)(=O)O.O.O.O.[Na].[Na].
What is the InChIKey of MENADIOL DISULFATE DISODIUM SALT TRIHYDRATE?
The InChIKey is BBSSOAXNQLAVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O8S2.2Na.3H2O/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;;;;/h2-6H,1H3,(H,12,13,14)(H,15,16,17);;;3*1H2.
What are the key properties of MENADIOL DISULFATE DISODIUM SALT TRIHYDRATE?
MENADIOL DISULFATE DISODIUM SALT TRIHYDRATE has a molecular weight of 434.35 g/mol, XLogP of -1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for MENADIOL DISULFATE DISODIUM SALT TRIHYDRATE is sourced from PubChem (CID 126959797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).