sodium 3,5-bis(methoxycarbonyl)benzenesulfonate

C10H9NaO7S — CID 23675796

IUPACsodium 3,5-bis(methoxycarbonyl)benzenesulfonate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyLLHSEQCZSNZLRI-UHFFFAOYSA-M
MW296.23 g/mol
LogP-2.83
Rot. Bonds3

About sodium 3,5-bis(methoxycarbonyl)benzenesulfonate

sodium 3,5-bis(methoxycarbonyl)benzenesulfonate (PubChem CID 23675796) has the molecular formula C10H9NaO7S and a molecular weight of 296.23 g/mol. Its IUPAC name is sodium 3,5-bis(methoxycarbonyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 3,5-bis(methoxycarbonyl)benzenesulfonate
PubChem CID23675796
Molecular FormulaC10H9NaO7S
Molecular Weight296.23 g/mol
Exact Mass296.00
IUPAC Namesodium 3,5-bis(methoxycarbonyl)benzenesulfonate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyLLHSEQCZSNZLRI-UHFFFAOYSA-M
XLogP-2.83
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 5-2.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3,5-bis(methoxycarbonyl)benzenesulfonate?
The IUPAC name of sodium 3,5-bis(methoxycarbonyl)benzenesulfonate (CID 23675796) is sodium 3,5-bis(methoxycarbonyl)benzenesulfonate.
What is the SMILES notation for sodium 3,5-bis(methoxycarbonyl)benzenesulfonate?
The canonical SMILES for sodium 3,5-bis(methoxycarbonyl)benzenesulfonate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3,5-bis(methoxycarbonyl)benzenesulfonate?
The InChIKey is LLHSEQCZSNZLRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 3,5-bis(methoxycarbonyl)benzenesulfonate?
sodium 3,5-bis(methoxycarbonyl)benzenesulfonate has a molecular weight of 296.23 g/mol, XLogP of -2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-bis(methoxycarbonyl)benzenesulfonate is sourced from PubChem (CID 23675796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).