CID 173394881

C6H6Na3O11S3 — CID 173394881

IUPAC—
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1S(=O)(=O)O.[Na].[Na].[Na]
InChIInChI=1S/C6H6O11S3.3Na/c7-2-1-3(18(9,10)11)5(19(12,13)14)6(4(2)8)20(15,16)17;;;/h1,7-8H,(H,9,10,11)(H,12,13,14)(H,15,16,17);;;
InChIKeyVRXLANDSGPTWJZ-UHFFFAOYSA-N
MW419.27 g/mol
LogP-2.30
Rot. Bonds3

About CID 173394881

CID 173394881 (PubChem CID 173394881) has the molecular formula C6H6Na3O11S3 and a molecular weight of 419.27 g/mol.

Molecular Properties

Compound NameCID 173394881
PubChem CID173394881
Molecular FormulaC6H6Na3O11S3
Molecular Weight419.27 g/mol
Exact Mass418.88
IUPAC Name—
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1S(=O)(=O)O.[Na].[Na].[Na]
InChIInChI=1S/C6H6O11S3.3Na/c7-2-1-3(18(9,10)11)5(19(12,13)14)6(4(2)8)20(15,16)17;;;/h1,7-8H,(H,9,10,11)(H,12,13,14)(H,15,16,17);;;
InChIKeyVRXLANDSGPTWJZ-UHFFFAOYSA-N
XLogP-2.30
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Related Compounds

trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride
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disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 173021819
CID 173398336
CID 173398336
2,4-dihydroxybenzene-1,3,5-trisulfonic acid
CID 14197006
potassium;2,5-dihydroxybenzene-1,4-disulfonic acid;hydride
CID 173216903
3,4,5-trihydroxybenzenesulfonic acid
CID 15787789
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
1,8-dihydroxynaphthalene-2,3-disulfonic acid
CID 22118049
4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid
CID 130286396
2,7-dihydroxynaphthalene-1,3,6-trisulfonic acid
CID 14931165
1,4-dihydroxynaphthalene-2,7-disulfonic acid
CID 151440916

Frequently Asked Questions

What is the IUPAC name of CID 173394881?
The IUPAC name of CID 173394881 (CID 173394881) is not available.
What is the SMILES notation for CID 173394881?
The canonical SMILES for CID 173394881 is O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1S(=O)(=O)O.[Na].[Na].[Na].
What is the InChIKey of CID 173394881?
The InChIKey is VRXLANDSGPTWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O11S3.3Na/c7-2-1-3(18(9,10)11)5(19(12,13)14)6(4(2)8)20(15,16)17;;;/h1,7-8H,(H,9,10,11)(H,12,13,14)(H,15,16,17);;;.
What are the key properties of CID 173394881?
CID 173394881 has a molecular weight of 419.27 g/mol, XLogP of -2.30, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173394881 is sourced from PubChem (CID 173394881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).