2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid

C10H17NO7S — CID 88537371

IUPAC2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)O.NCCS(=O)(=O)O
InChIInChI=1S/C8H10O4.C2H7NO3S/c1-5(7(9)10)3-4-6(2)8(11)12;3-1-2-7(4,5)6/h4H,1,3H2,2H3,(H,9,10)(H,11,12);1-3H2,(H,4,5,6)
InChIKeyDZBBVMPLRFGAFN-UHFFFAOYSA-N
MW295.31 g/mol
LogP-0.12
Rot. Bonds6

About 2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid

2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid (PubChem CID 88537371) has the molecular formula C10H17NO7S and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid
PubChem CID88537371
Molecular FormulaC10H17NO7S
Molecular Weight295.31 g/mol
Exact Mass295.07
IUPAC Name2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)O.NCCS(=O)(=O)O
InChIInChI=1S/C8H10O4.C2H7NO3S/c1-5(7(9)10)3-4-6(2)8(11)12;3-1-2-7(4,5)6/h4H,1,3H2,2H3,(H,9,10)(H,11,12);1-3H2,(H,4,5,6)
InChIKeyDZBBVMPLRFGAFN-UHFFFAOYSA-N
XLogP-0.12
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid?
The IUPAC name of 2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid (CID 88537371) is 2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid.
What is the SMILES notation for 2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid?
The canonical SMILES for 2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid is C=C(CC=C(C)C(=O)O)C(=O)O.NCCS(=O)(=O)O.
What is the InChIKey of 2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid?
The InChIKey is DZBBVMPLRFGAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C2H7NO3S/c1-5(7(9)10)3-4-6(2)8(11)12;3-1-2-7(4,5)6/h4H,1,3H2,2H3,(H,9,10)(H,11,12);1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid?
2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid has a molecular weight of 295.31 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid is sourced from PubChem (CID 88537371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).