(prop-2-enoylamino)methanedisulfonic acid

C4H7NO7S2 — CID 22486644

IUPAC(prop-2-enoylamino)methanedisulfonic acid
SMILESC=CC(=O)NC(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H7NO7S2/c1-2-3(6)5-4(13(7,8)9)14(10,11)12/h2,4H,1H2,(H,5,6)(H,7,8,9)(H,10,11,12)
InChIKeyYDTQTOUTEXQRQK-UHFFFAOYSA-N
MW245.23 g/mol
LogP-1.65
Rot. Bonds4

About (prop-2-enoylamino)methanedisulfonic acid

(prop-2-enoylamino)methanedisulfonic acid (PubChem CID 22486644) has the molecular formula C4H7NO7S2 and a molecular weight of 245.23 g/mol. Its IUPAC name is (prop-2-enoylamino)methanedisulfonic acid.

Molecular Properties

Compound Name(prop-2-enoylamino)methanedisulfonic acid
PubChem CID22486644
Molecular FormulaC4H7NO7S2
Molecular Weight245.23 g/mol
Exact Mass244.97
IUPAC Name(prop-2-enoylamino)methanedisulfonic acid
SMILESC=CC(=O)NC(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H7NO7S2/c1-2-3(6)5-4(13(7,8)9)14(10,11)12/h2,4H,1H2,(H,5,6)(H,7,8,9)(H,10,11,12)
InChIKeyYDTQTOUTEXQRQK-UHFFFAOYSA-N
XLogP-1.65
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
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 (prop-2-enoylamino)methanedisulfonic acid?
The IUPAC name of (prop-2-enoylamino)methanedisulfonic acid (CID 22486644) is (prop-2-enoylamino)methanedisulfonic acid.
What is the SMILES notation for (prop-2-enoylamino)methanedisulfonic acid?
The canonical SMILES for (prop-2-enoylamino)methanedisulfonic acid is C=CC(=O)NC(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of (prop-2-enoylamino)methanedisulfonic acid?
The InChIKey is YDTQTOUTEXQRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO7S2/c1-2-3(6)5-4(13(7,8)9)14(10,11)12/h2,4H,1H2,(H,5,6)(H,7,8,9)(H,10,11,12).
What are the key properties of (prop-2-enoylamino)methanedisulfonic acid?
(prop-2-enoylamino)methanedisulfonic acid has a molecular weight of 245.23 g/mol, XLogP of -1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enoylamino)methanedisulfonic acid is sourced from PubChem (CID 22486644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).