benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid

C12H15NO12S2 — CID 174826540

IUPACbenzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC(=O)O.O=S(=O)(O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C6H9NO6.C6H6O6S2/c8-4(9)1-7(2-5(10)11)3-6(12)13;7-13(8,9)5-1-2-6(4-3-5)14(10,11)12/h1-3H2,(H,8,9)(H,10,11)(H,12,13);1-4H,(H,7,8,9)(H,10,11,12)
InChIKeyYDASDHVMHXEVTR-UHFFFAOYSA-N
MW429.38 g/mol
LogP-1.28
Rot. Bonds8

About benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid

benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid (PubChem CID 174826540) has the molecular formula C12H15NO12S2 and a molecular weight of 429.38 g/mol. Its IUPAC name is benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Namebenzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid
PubChem CID174826540
Molecular FormulaC12H15NO12S2
Molecular Weight429.38 g/mol
Exact Mass429.00
IUPAC Namebenzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC(=O)O.O=S(=O)(O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C6H9NO6.C6H6O6S2/c8-4(9)1-7(2-5(10)11)3-6(12)13;7-13(8,9)5-1-2-6(4-3-5)14(10,11)12/h1-3H2,(H,8,9)(H,10,11)(H,12,13);1-4H,(H,7,8,9)(H,10,11,12)
InChIKeyYDASDHVMHXEVTR-UHFFFAOYSA-N
XLogP-1.28
TPSA223.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 5-1.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-sulfophenyl)acetic acid
CID 5205069
3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid
CID 171527942
2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonic acid
CID 71773570
benzenesulfonic acid;propanoic acid
CID 6713682
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649
2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
CID 171379998
CID 160559897
CID 160559897
CID 23617736
CID 23617736
2-[bis(carboxymethyl)amino]acetic acid;cerium
CID 88686592
bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane
CID 87731380
bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid
CID 173443051
benzenesulfonic acid
CID 87196622

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid?
The IUPAC name of benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid (CID 174826540) is benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid.
What is the SMILES notation for benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid?
The canonical SMILES for benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)CC(=O)O.O=S(=O)(O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid?
The InChIKey is YDASDHVMHXEVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6.C6H6O6S2/c8-4(9)1-7(2-5(10)11)3-6(12)13;7-13(8,9)5-1-2-6(4-3-5)14(10,11)12/h1-3H2,(H,8,9)(H,10,11)(H,12,13);1-4H,(H,7,8,9)(H,10,11,12).
What are the key properties of benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid?
benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid has a molecular weight of 429.38 g/mol, XLogP of -1.28, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 174826540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).