3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium)

C15H18N4O6S — CID 139060360

IUPAC3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium)
SMILESCc1c[nH+]c[nH]1.Cc1c[nH+]c[nH]1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]
InChIInChI=1S/C7H6O6S.2C4H6N2/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2*1-4-2-5-3-6-4/h1-3,8H,(H,9,10)(H,11,12,13);2*2-3H,1H3,(H,5,6)
InChIKeyLNTAASVFTMEPAB-UHFFFAOYSA-N
MW382.40 g/mol
LogP-0.36
Rot. Bonds2

About 3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium)

3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium) (PubChem CID 139060360) has the molecular formula C15H18N4O6S and a molecular weight of 382.40 g/mol. Its IUPAC name is 3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium).

Molecular Properties

Compound Name3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium)
PubChem CID139060360
Molecular FormulaC15H18N4O6S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Name3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium)
SMILESCc1c[nH+]c[nH]1.Cc1c[nH+]c[nH]1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]
InChIInChI=1S/C7H6O6S.2C4H6N2/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2*1-4-2-5-3-6-4/h1-3,8H,(H,9,10)(H,11,12,13);2*2-3H,1H3,(H,5,6)
InChIKeyLNTAASVFTMEPAB-UHFFFAOYSA-N
XLogP-0.36
TPSA177.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium)?
The IUPAC name of 3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium) (CID 139060360) is 3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium).
What is the SMILES notation for 3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium)?
The canonical SMILES for 3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium) is Cc1c[nH+]c[nH]1.Cc1c[nH+]c[nH]1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].
What is the InChIKey of 3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium)?
The InChIKey is LNTAASVFTMEPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.2C4H6N2/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2*1-4-2-5-3-6-4/h1-3,8H,(H,9,10)(H,11,12,13);2*2-3H,1H3,(H,5,6).
What are the key properties of 3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium)?
3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium) has a molecular weight of 382.40 g/mol, XLogP of -0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-oxidobenzenesulfonate;bis(5-methyl-1H-imidazol-3-ium) is sourced from PubChem (CID 139060360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).