deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

C7H13NO4S — CID 175771055

IUPACdeuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILES[2H]OS(=O)(=O)CC(C)(C)NC(=O)C=C
InChIInChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)/i/hD
InChIKeyXHZPRMZZQOIPDS-DYCDLGHISA-N
MW208.26 g/mol
LogP-0.05
Rot. Bonds5

About deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (PubChem CID 175771055) has the molecular formula C7H13NO4S and a molecular weight of 208.26 g/mol. Its IUPAC name is deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namedeuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
PubChem CID175771055
Molecular FormulaC7H13NO4S
Molecular Weight208.26 g/mol
Exact Mass208.06
IUPAC Namedeuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILES[2H]OS(=O)(=O)CC(C)(C)NC(=O)C=C
InChIInChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)/i/hD
InChIKeyXHZPRMZZQOIPDS-DYCDLGHISA-N
XLogP-0.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (CID 175771055) is deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is [2H]OS(=O)(=O)CC(C)(C)NC(=O)C=C.
What is the InChIKey of deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The InChIKey is XHZPRMZZQOIPDS-DYCDLGHISA-N. The full InChI is InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)/i/hD.
What are the key properties of deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate has a molecular weight of 208.26 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 175771055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).