2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid

C13H23NO9S2 — CID 87135022

IUPAC2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCS(=O)(=O)O.C=CC(=O)NC(CCC)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S.C6H10O5S/c1-3-5-7(13(10,11)12)8-6(9)4-2;1-5(2)6(7)11-3-4-12(8,9)10/h4,7H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);1,3-4H2,2H3,(H,8,9,10)
InChIKeyWTRHLERPBBQKEY-UHFFFAOYSA-N
MW401.46 g/mol
LogP0.30
Rot. Bonds9

About 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid

2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid (PubChem CID 87135022) has the molecular formula C13H23NO9S2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid
PubChem CID87135022
Molecular FormulaC13H23NO9S2
Molecular Weight401.46 g/mol
Exact Mass401.08
IUPAC Name2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCS(=O)(=O)O.C=CC(=O)NC(CCC)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S.C6H10O5S/c1-3-5-7(13(10,11)12)8-6(9)4-2;1-5(2)6(7)11-3-4-12(8,9)10/h4,7H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);1,3-4H2,2H3,(H,8,9,10)
InChIKeyWTRHLERPBBQKEY-UHFFFAOYSA-N
XLogP0.30
TPSA164.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid
CID 163742520
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethanesulfonic acid
CID 122611081
azane;2-hydroxyethyl 2-methylprop-2-enoate;propane-1-sulfonic acid
CID 174612493
3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid
CID 54121753
2-(2-oxobut-3-enoyloxy)ethanesulfonic acid
CID 22370936
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440
2-aminoethyl 2-methylprop-2-enoate;hepta-2,5-dienediamide;N-propan-2-ylprop-2-enamide
CID 86615607
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
CID 175218441
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
azane;propyl 2-methylprop-2-enoate
CID 172812841

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid (CID 87135022) is 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid is C=C(C)C(=O)OCCS(=O)(=O)O.C=CC(=O)NC(CCC)S(=O)(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid?
The InChIKey is WTRHLERPBBQKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C6H10O5S/c1-3-5-7(13(10,11)12)8-6(9)4-2;1-5(2)6(7)11-3-4-12(8,9)10/h4,7H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);1,3-4H2,2H3,(H,8,9,10).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid?
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid has a molecular weight of 401.46 g/mol, XLogP of 0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid is sourced from PubChem (CID 87135022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).