disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate

C9H6Na2O7S — CID 160597550

IUPACdisodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate
SMILESCOC(=O)c1c[c-]cc(C(=O)[O-])c1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C9H7O7S.2Na/c1-16-9(12)6-4-2-3-5(8(10)11)7(6)17(13,14)15;;/h3-4H,1H3,(H,10,11)(H,13,14,15);;/q-1;2*+1/p-1
InChIKeyHEPKGMFVFTTYRD-UHFFFAOYSA-M
MW304.19 g/mol
LogP-7.11
Rot. Bonds3

About disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate

disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate (PubChem CID 160597550) has the molecular formula C9H6Na2O7S and a molecular weight of 304.19 g/mol. Its IUPAC name is disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate.

Molecular Properties

Compound Namedisodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate
PubChem CID160597550
Molecular FormulaC9H6Na2O7S
Molecular Weight304.19 g/mol
Exact Mass303.96
IUPAC Namedisodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate
SMILESCOC(=O)c1c[c-]cc(C(=O)[O-])c1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C9H7O7S.2Na/c1-16-9(12)6-4-2-3-5(8(10)11)7(6)17(13,14)15;;/h3-4H,1H3,(H,10,11)(H,13,14,15);;/q-1;2*+1/p-1
InChIKeyHEPKGMFVFTTYRD-UHFFFAOYSA-M
XLogP-7.11
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 5-7.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
CID 172770358
potassium;2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173123747
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
sodium;dimethyl benzene-5-ide-1,2-dicarboxylate;hydroxide
CID 140651607
4-methoxycarbonylfuran-3-carboxylate
CID 18696610
sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate
CID 18349951
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate
CID 156852113
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
4-formyl-2-methoxycarbonylbenzoate
CID 170985787
methyl 3-chloro-2-hydroxy-4-methylbenzoate
CID 131421304
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate?
The IUPAC name of disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate (CID 160597550) is disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate.
What is the SMILES notation for disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate?
The canonical SMILES for disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate is COC(=O)c1c[c-]cc(C(=O)[O-])c1S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate?
The InChIKey is HEPKGMFVFTTYRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7O7S.2Na/c1-16-9(12)6-4-2-3-5(8(10)11)7(6)17(13,14)15;;/h3-4H,1H3,(H,10,11)(H,13,14,15);;/q-1;2*+1/p-1.
What are the key properties of disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate?
disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate has a molecular weight of 304.19 g/mol, XLogP of -7.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-methoxycarbonyl-2-sulfobenzene-5-ide-1-carboxylate is sourced from PubChem (CID 160597550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).