2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid

C12H21NO7S — CID 87477027

IUPAC2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C(C)C)S(=O)(=O)O.C=CC(=O)OCCO
InChIInChI=1S/C7H13NO4S.C5H8O3/c1-4-6(9)8-7(5(2)3)13(10,11)12;1-2-5(7)8-4-3-6/h4-5,7H,1H2,2-3H3,(H,8,9)(H,10,11,12);2,6H,1,3-4H2
InChIKeyMWQOIVYRHULJGP-UHFFFAOYSA-N
MW323.37 g/mol
LogP-0.13
Rot. Bonds7

About 2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid

2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 87477027) has the molecular formula C12H21NO7S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID87477027
Molecular FormulaC12H21NO7S
Molecular Weight323.37 g/mol
Exact Mass323.10
IUPAC Name2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C(C)C)S(=O)(=O)O.C=CC(=O)OCCO
InChIInChI=1S/C7H13NO4S.C5H8O3/c1-4-6(9)8-7(5(2)3)13(10,11)12;1-2-5(7)8-4-3-6/h4-5,7H,1H2,2-3H3,(H,8,9)(H,10,11,12);2,6H,1,3-4H2
InChIKeyMWQOIVYRHULJGP-UHFFFAOYSA-N
XLogP-0.13
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate
CID 141274766
azane;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173264796
2-hydroxyethyl prop-2-enoate sulfate
CID 20566072
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
2-aminoethanol;2-hydroxyethyl prop-2-enoate
CID 158127048
sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate
CID 159658486
2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid
CID 139983159
ethoxyethane;2-hydroxyethyl prop-2-enoate
CID 87338158
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
CID 87740530
sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate
CID 139819058
but-2-enedioic acid;2-hydroxyethyl prop-2-enoate
CID 173025199

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid (CID 87477027) is 2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(C(C)C)S(=O)(=O)O.C=CC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is MWQOIVYRHULJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C5H8O3/c1-4-6(9)8-7(5(2)3)13(10,11)12;1-2-5(7)8-4-3-6/h4-5,7H,1H2,2-3H3,(H,8,9)(H,10,11,12);2,6H,1,3-4H2.
What are the key properties of 2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid?
2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 323.37 g/mol, XLogP of -0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 87477027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).