methyl 2-(prop-2-enylamino)ethanesulfonate

C6H13NO3S — CID 87118430

IUPACmethyl 2-(prop-2-enylamino)ethanesulfonate
SMILESC=CCNCCS(=O)(=O)OC
InChIInChI=1S/C6H13NO3S/c1-3-4-7-5-6-11(8,9)10-2/h3,7H,1,4-6H2,2H3
InChIKeyINIIHSPDLGJGPB-UHFFFAOYSA-N
MW179.24 g/mol
LogP-0.26
Rot. Bonds6

About methyl 2-(prop-2-enylamino)ethanesulfonate

methyl 2-(prop-2-enylamino)ethanesulfonate (PubChem CID 87118430) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is methyl 2-(prop-2-enylamino)ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-(prop-2-enylamino)ethanesulfonate
PubChem CID87118430
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Namemethyl 2-(prop-2-enylamino)ethanesulfonate
SMILESC=CCNCCS(=O)(=O)OC
InChIInChI=1S/C6H13NO3S/c1-3-4-7-5-6-11(8,9)10-2/h3,7H,1,4-6H2,2H3
InChIKeyINIIHSPDLGJGPB-UHFFFAOYSA-N
XLogP-0.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(prop-2-enylamino)ethanesulfonate?
The IUPAC name of methyl 2-(prop-2-enylamino)ethanesulfonate (CID 87118430) is methyl 2-(prop-2-enylamino)ethanesulfonate.
What is the SMILES notation for methyl 2-(prop-2-enylamino)ethanesulfonate?
The canonical SMILES for methyl 2-(prop-2-enylamino)ethanesulfonate is C=CCNCCS(=O)(=O)OC.
What is the InChIKey of methyl 2-(prop-2-enylamino)ethanesulfonate?
The InChIKey is INIIHSPDLGJGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-3-4-7-5-6-11(8,9)10-2/h3,7H,1,4-6H2,2H3.
What are the key properties of methyl 2-(prop-2-enylamino)ethanesulfonate?
methyl 2-(prop-2-enylamino)ethanesulfonate has a molecular weight of 179.24 g/mol, XLogP of -0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(prop-2-enylamino)ethanesulfonate is sourced from PubChem (CID 87118430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).