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

C22H24N4O12S2 — CID 139060359

IUPACbis(3-carboxy-4-hydroxybenzenesulfonate);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-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/2C7H6O6S.2C4H6N2/c2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2*1-4-2-5-3-6-4/h2*1-3,8H,(H,9,10)(H,11,12,13);2*2-3H,1H3,(H,5,6)
InChIKeyYAVVWDGVXQIJCA-UHFFFAOYSA-N
MW600.58 g/mol
LogP0.26
Rot. Bonds4

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

bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methyl-1H-imidazol-3-ium) (PubChem CID 139060359) has the molecular formula C22H24N4O12S2 and a molecular weight of 600.58 g/mol. Its IUPAC name is bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methyl-1H-imidazol-3-ium).

Molecular Properties

Compound Namebis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methyl-1H-imidazol-3-ium)
PubChem CID139060359
Molecular FormulaC22H24N4O12S2
Molecular Weight600.58 g/mol
Exact Mass600.08
IUPAC Namebis(3-carboxy-4-hydroxybenzenesulfonate);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-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/2C7H6O6S.2C4H6N2/c2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2*1-4-2-5-3-6-4/h2*1-3,8H,(H,9,10)(H,11,12,13);2*2-3H,1H3,(H,5,6)
InChIKeyYAVVWDGVXQIJCA-UHFFFAOYSA-N
XLogP0.26
TPSA289.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 50.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methyl-1H-imidazol-3-ium)?
The IUPAC name of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methyl-1H-imidazol-3-ium) (CID 139060359) is bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methyl-1H-imidazol-3-ium).
What is the SMILES notation for bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methyl-1H-imidazol-3-ium)?
The canonical SMILES for bis(3-carboxy-4-hydroxybenzenesulfonate);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-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.
What is the InChIKey of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methyl-1H-imidazol-3-ium)?
The InChIKey is YAVVWDGVXQIJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O6S.2C4H6N2/c2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;2*1-4-2-5-3-6-4/h2*1-3,8H,(H,9,10)(H,11,12,13);2*2-3H,1H3,(H,5,6).
What are the key properties of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methyl-1H-imidazol-3-ium)?
bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methyl-1H-imidazol-3-ium) has a molecular weight of 600.58 g/mol, XLogP of 0.26, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methyl-1H-imidazol-3-ium) is sourced from PubChem (CID 139060359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).