(prop-2-enoylamino)methanesulfonic acid

C4H7NO4S — CID 6455500

IUPAC(prop-2-enoylamino)methanesulfonic acid
SMILESC=CC(=O)NCS(=O)(=O)O
InChIInChI=1S/C4H7NO4S/c1-2-4(6)5-3-10(7,8)9/h2H,1,3H2,(H,5,6)(H,7,8,9)
InChIKeyKKSNTCYLMGYFFB-UHFFFAOYSA-N
MW165.17 g/mol
LogP-0.87
Rot. Bonds3

About (prop-2-enoylamino)methanesulfonic acid

(prop-2-enoylamino)methanesulfonic acid (PubChem CID 6455500) has the molecular formula C4H7NO4S and a molecular weight of 165.17 g/mol. Its IUPAC name is (prop-2-enoylamino)methanesulfonic acid.

Molecular Properties

Compound Name(prop-2-enoylamino)methanesulfonic acid
PubChem CID6455500
Molecular FormulaC4H7NO4S
Molecular Weight165.17 g/mol
Exact Mass165.01
IUPAC Name(prop-2-enoylamino)methanesulfonic acid
SMILESC=CC(=O)NCS(=O)(=O)O
InChIInChI=1S/C4H7NO4S/c1-2-4(6)5-3-10(7,8)9/h2H,1,3H2,(H,5,6)(H,7,8,9)
InChIKeyKKSNTCYLMGYFFB-UHFFFAOYSA-N
XLogP-0.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)methanesulfonic acid?
The IUPAC name of (prop-2-enoylamino)methanesulfonic acid (CID 6455500) is (prop-2-enoylamino)methanesulfonic acid.
What is the SMILES notation for (prop-2-enoylamino)methanesulfonic acid?
The canonical SMILES for (prop-2-enoylamino)methanesulfonic acid is C=CC(=O)NCS(=O)(=O)O.
What is the InChIKey of (prop-2-enoylamino)methanesulfonic acid?
The InChIKey is KKSNTCYLMGYFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4S/c1-2-4(6)5-3-10(7,8)9/h2H,1,3H2,(H,5,6)(H,7,8,9).
What are the key properties of (prop-2-enoylamino)methanesulfonic acid?
(prop-2-enoylamino)methanesulfonic acid has a molecular weight of 165.17 g/mol, XLogP of -0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enoylamino)methanesulfonic acid is sourced from PubChem (CID 6455500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).