2-methylidenebutanedioic acid;sulfamic acid

C5H9NO7S — CID 161051365

IUPAC2-methylidenebutanedioic acid;sulfamic acid
SMILESC=C(CC(=O)O)C(=O)O.NS(=O)(=O)O
InChIInChI=1S/C5H6O4.H3NO3S/c1-3(5(8)9)2-4(6)7;1-5(2,3)4/h1-2H2,(H,6,7)(H,8,9);(H3,1,2,3,4)
InChIKeyUCEJWKVEQONHPK-UHFFFAOYSA-N
MW227.19 g/mol
LogP-1.15
Rot. Bonds3

About 2-methylidenebutanedioic acid;sulfamic acid

2-methylidenebutanedioic acid;sulfamic acid (PubChem CID 161051365) has the molecular formula C5H9NO7S and a molecular weight of 227.19 g/mol. Its IUPAC name is 2-methylidenebutanedioic acid;sulfamic acid.

Molecular Properties

Compound Name2-methylidenebutanedioic acid;sulfamic acid
PubChem CID161051365
Molecular FormulaC5H9NO7S
Molecular Weight227.19 g/mol
Exact Mass227.01
IUPAC Name2-methylidenebutanedioic acid;sulfamic acid
SMILESC=C(CC(=O)O)C(=O)O.NS(=O)(=O)O
InChIInChI=1S/C5H6O4.H3NO3S/c1-3(5(8)9)2-4(6)7;1-5(2,3)4/h1-2H2,(H,6,7)(H,8,9);(H3,1,2,3,4)
InChIKeyUCEJWKVEQONHPK-UHFFFAOYSA-N
XLogP-1.15
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

2-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738
acetylene;2-methylidenebutanedioic acid;urea
CID 157377951
potassium;sodium;hydride;2-methylidenebutanedioic acid
CID 174838643
2-methylidenebutanedioic acid;trimethylazanium;chloride
CID 157060052
(E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid
CID 87673476
2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
CID 162113299
ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
ethene;ethenoxyethene;2-methylidenebutanedioic acid
CID 173139326
4-hydroxy-3-methylidenepent-4-enoic acid
CID 89312002
2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
CID 87416560
(2S)-2-aminopentanedioic acid;2-methylidenebutanedioic acid
CID 118513954

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedioic acid;sulfamic acid?
The IUPAC name of 2-methylidenebutanedioic acid;sulfamic acid (CID 161051365) is 2-methylidenebutanedioic acid;sulfamic acid.
What is the SMILES notation for 2-methylidenebutanedioic acid;sulfamic acid?
The canonical SMILES for 2-methylidenebutanedioic acid;sulfamic acid is C=C(CC(=O)O)C(=O)O.NS(=O)(=O)O.
What is the InChIKey of 2-methylidenebutanedioic acid;sulfamic acid?
The InChIKey is UCEJWKVEQONHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.H3NO3S/c1-3(5(8)9)2-4(6)7;1-5(2,3)4/h1-2H2,(H,6,7)(H,8,9);(H3,1,2,3,4).
What are the key properties of 2-methylidenebutanedioic acid;sulfamic acid?
2-methylidenebutanedioic acid;sulfamic acid has a molecular weight of 227.19 g/mol, XLogP of -1.15, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedioic acid;sulfamic acid is sourced from PubChem (CID 161051365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).