sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate

C10H11NaO7S2 — CID 139892694

IUPACsodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate
SMILESCOC(=O)c1ccc(S(=O)(=O)CCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H12O7S2.Na/c1-17-10(11)8-2-4-9(5-3-8)18(12,13)6-7-19(14,15)16;/h2-5H,6-7H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyRMSQHKHUFQAFLZ-UHFFFAOYSA-M
MW330.31 g/mol
LogP-3.20
Rot. Bonds5

About sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate

sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate (PubChem CID 139892694) has the molecular formula C10H11NaO7S2 and a molecular weight of 330.31 g/mol. Its IUPAC name is sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate.

Molecular Properties

Compound Namesodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate
PubChem CID139892694
Molecular FormulaC10H11NaO7S2
Molecular Weight330.31 g/mol
Exact Mass329.98
IUPAC Namesodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate
SMILESCOC(=O)c1ccc(S(=O)(=O)CCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H12O7S2.Na/c1-17-10(11)8-2-4-9(5-3-8)18(12,13)6-7-19(14,15)16;/h2-5H,6-7H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyRMSQHKHUFQAFLZ-UHFFFAOYSA-M
XLogP-3.20
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 5-3.20
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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Related Compounds

methyl 4-(2-aminoethylsulfonyl)benzoate
CID 66688215
methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate
CID 71866481
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
(1Z)-2-fluoro-N-(4-methoxycarbonylphenyl)sulfonylethanimidate
CID 172539620
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
4-(2-methoxyethylsulfonyl)-N-methylsulfonylbenzamide
CID 56800656
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 669173

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate?
The IUPAC name of sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate (CID 139892694) is sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate.
What is the SMILES notation for sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate?
The canonical SMILES for sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate is COC(=O)c1ccc(S(=O)(=O)CCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate?
The InChIKey is RMSQHKHUFQAFLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O7S2.Na/c1-17-10(11)8-2-4-9(5-3-8)18(12,13)6-7-19(14,15)16;/h2-5H,6-7H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate?
sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate has a molecular weight of 330.31 g/mol, XLogP of -3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate is sourced from PubChem (CID 139892694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).