sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate

C16H13NaO8S — CID 23686656

IUPACsodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate
SMILESCOC(=O)c1cc(Oc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)OC)c1.[Na+]
InChIInChI=1S/C16H14O8S.Na/c1-22-15(17)10-7-11(16(18)23-2)9-13(8-10)24-12-3-5-14(6-4-12)25(19,20)21;/h3-9H,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeySBHCURSMYRVTQL-UHFFFAOYSA-M
MW388.33 g/mol
LogP-1.04
Rot. Bonds5

About sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate

sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate (PubChem CID 23686656) has the molecular formula C16H13NaO8S and a molecular weight of 388.33 g/mol. Its IUPAC name is sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate
PubChem CID23686656
Molecular FormulaC16H13NaO8S
Molecular Weight388.33 g/mol
Exact Mass388.02
IUPAC Namesodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate
SMILESCOC(=O)c1cc(Oc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)OC)c1.[Na+]
InChIInChI=1S/C16H14O8S.Na/c1-22-15(17)10-7-11(16(18)23-2)9-13(8-10)24-12-3-5-14(6-4-12)25(19,20)21;/h3-9H,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeySBHCURSMYRVTQL-UHFFFAOYSA-M
XLogP-1.04
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate?
The IUPAC name of sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate (CID 23686656) is sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate.
What is the SMILES notation for sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate?
The canonical SMILES for sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate is COC(=O)c1cc(Oc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)OC)c1.[Na+].
What is the InChIKey of sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate?
The InChIKey is SBHCURSMYRVTQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14O8S.Na/c1-22-15(17)10-7-11(16(18)23-2)9-13(8-10)24-12-3-5-14(6-4-12)25(19,20)21;/h3-9H,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate?
sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate has a molecular weight of 388.33 g/mol, XLogP of -1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate is sourced from PubChem (CID 23686656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).