CID 131674010

C6H10Na2O8S2 — CID 131674010

IUPAC—
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1.[H][H].[H][H].[Na].[Na]
InChIInChI=1S/C6H6O8S2.2Na.2H2/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);;;2*1H
InChIKeyHEOKHLCODUWALT-UHFFFAOYSA-N
MW320.25 g/mol
LogP-0.68
Rot. Bonds2

About CID 131674010

CID 131674010 (PubChem CID 131674010) has the molecular formula C6H10Na2O8S2 and a molecular weight of 320.25 g/mol.

Molecular Properties

Compound NameCID 131674010
PubChem CID131674010
Molecular FormulaC6H10Na2O8S2
Molecular Weight320.25 g/mol
Exact Mass319.96
IUPAC Name—
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1.[H][H].[H][H].[Na].[Na]
InChIInChI=1S/C6H6O8S2.2Na.2H2/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);;;2*1H
InChIKeyHEOKHLCODUWALT-UHFFFAOYSA-N
XLogP-0.68
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 5-0.68
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 131674010?
The IUPAC name of CID 131674010 (CID 131674010) is not available.
What is the SMILES notation for CID 131674010?
The canonical SMILES for CID 131674010 is O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1.[H][H].[H][H].[Na].[Na].
What is the InChIKey of CID 131674010?
The InChIKey is HEOKHLCODUWALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O8S2.2Na.2H2/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);;;2*1H.
What are the key properties of CID 131674010?
CID 131674010 has a molecular weight of 320.25 g/mol, XLogP of -0.68, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131674010 is sourced from PubChem (CID 131674010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).