disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate

C18H12Na2O6S2 — CID 59847586

IUPACdisodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate
SMILESO=S([O-])c1ccc(Oc2cccc(Oc3ccc(S(=O)[O-])cc3)c2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H14O6S2.2Na/c19-25(20)17-8-4-13(5-9-17)23-15-2-1-3-16(12-15)24-14-6-10-18(11-7-14)26(21)22;;/h1-12H,(H,19,20)(H,21,22);;/q;2*+1/p-2
InChIKeyUCTIAOLPUCWPLD-UHFFFAOYSA-L
MW434.40 g/mol
LogP-2.24
Rot. Bonds6

About disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate

disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate (PubChem CID 59847586) has the molecular formula C18H12Na2O6S2 and a molecular weight of 434.40 g/mol. Its IUPAC name is disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate.

Molecular Properties

Compound Namedisodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate
PubChem CID59847586
Molecular FormulaC18H12Na2O6S2
Molecular Weight434.40 g/mol
Exact Mass433.99
IUPAC Namedisodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate
SMILESO=S([O-])c1ccc(Oc2cccc(Oc3ccc(S(=O)[O-])cc3)c2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H14O6S2.2Na/c19-25(20)17-8-4-13(5-9-17)23-15-2-1-3-16(12-15)24-14-6-10-18(11-7-14)26(21)22;;/h1-12H,(H,19,20)(H,21,22);;/q;2*+1/p-2
InChIKeyUCTIAOLPUCWPLD-UHFFFAOYSA-L
XLogP-2.24
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate?
The IUPAC name of disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate (CID 59847586) is disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate.
What is the SMILES notation for disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate?
The canonical SMILES for disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate is O=S([O-])c1ccc(Oc2cccc(Oc3ccc(S(=O)[O-])cc3)c2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate?
The InChIKey is UCTIAOLPUCWPLD-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14O6S2.2Na/c19-25(20)17-8-4-13(5-9-17)23-15-2-1-3-16(12-15)24-14-6-10-18(11-7-14)26(21)22;;/h1-12H,(H,19,20)(H,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate?
disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate has a molecular weight of 434.40 g/mol, XLogP of -2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate is sourced from PubChem (CID 59847586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).