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

C7H13NO4S — CID 22501373

IUPAC(prop-2-enoylamino)methyl propane-1-sulfonate
SMILESC=CC(=O)NCOS(=O)(=O)CCC
InChIInChI=1S/C7H13NO4S/c1-3-5-13(10,11)12-6-8-7(9)4-2/h4H,2-3,5-6H2,1H3,(H,8,9)
InChIKeyXYOMMVNZIAGSMW-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.00
Rot. Bonds6

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

(prop-2-enoylamino)methyl propane-1-sulfonate (PubChem CID 22501373) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is (prop-2-enoylamino)methyl propane-1-sulfonate.

Molecular Properties

Compound Name(prop-2-enoylamino)methyl propane-1-sulfonate
PubChem CID22501373
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name(prop-2-enoylamino)methyl propane-1-sulfonate
SMILESC=CC(=O)NCOS(=O)(=O)CCC
InChIInChI=1S/C7H13NO4S/c1-3-5-13(10,11)12-6-8-7(9)4-2/h4H,2-3,5-6H2,1H3,(H,8,9)
InChIKeyXYOMMVNZIAGSMW-UHFFFAOYSA-N
XLogP0.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (prop-2-enoylamino)methyl propane-1-sulfonate?
The IUPAC name of (prop-2-enoylamino)methyl propane-1-sulfonate (CID 22501373) is (prop-2-enoylamino)methyl propane-1-sulfonate.
What is the SMILES notation for (prop-2-enoylamino)methyl propane-1-sulfonate?
The canonical SMILES for (prop-2-enoylamino)methyl propane-1-sulfonate is C=CC(=O)NCOS(=O)(=O)CCC.
What is the InChIKey of (prop-2-enoylamino)methyl propane-1-sulfonate?
The InChIKey is XYOMMVNZIAGSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-3-5-13(10,11)12-6-8-7(9)4-2/h4H,2-3,5-6H2,1H3,(H,8,9).
What are the key properties of (prop-2-enoylamino)methyl propane-1-sulfonate?
(prop-2-enoylamino)methyl propane-1-sulfonate has a molecular weight of 207.25 g/mol, XLogP of 0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enoylamino)methyl propane-1-sulfonate is sourced from PubChem (CID 22501373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).