CID 173398336

C6H6Na2O8S2 — CID 173398336

IUPAC—
SMILESO=S(=O)(O)c1cc(O)c(S(=O)(=O)O)cc1O.[Na].[Na]
InChIInChI=1S/C6H6O8S2.2Na/c7-3-1-5(15(9,10)11)4(8)2-6(3)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;
InChIKeyITTBCPWQCACXMB-UHFFFAOYSA-N
MW316.22 g/mol
LogP-1.17
Rot. Bonds2

About CID 173398336

CID 173398336 (PubChem CID 173398336) has the molecular formula C6H6Na2O8S2 and a molecular weight of 316.22 g/mol.

Molecular Properties

Compound NameCID 173398336
PubChem CID173398336
Molecular FormulaC6H6Na2O8S2
Molecular Weight316.22 g/mol
Exact Mass315.93
IUPAC Name—
SMILESO=S(=O)(O)c1cc(O)c(S(=O)(=O)O)cc1O.[Na].[Na]
InChIInChI=1S/C6H6O8S2.2Na/c7-3-1-5(15(9,10)11)4(8)2-6(3)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;
InChIKeyITTBCPWQCACXMB-UHFFFAOYSA-N
XLogP-1.17
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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 173398336?
The IUPAC name of CID 173398336 (CID 173398336) is not available.
What is the SMILES notation for CID 173398336?
The canonical SMILES for CID 173398336 is O=S(=O)(O)c1cc(O)c(S(=O)(=O)O)cc1O.[Na].[Na].
What is the InChIKey of CID 173398336?
The InChIKey is ITTBCPWQCACXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O8S2.2Na/c7-3-1-5(15(9,10)11)4(8)2-6(3)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;.
What are the key properties of CID 173398336?
CID 173398336 has a molecular weight of 316.22 g/mol, XLogP of -1.17, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173398336 is sourced from PubChem (CID 173398336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).