2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid

C9H14O8S — CID 173325202

IUPAC2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid
SMILESCCOC=CCC(CC(=O)O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H14O8S/c1-2-17-5-3-4-9(8(12)13,6-7(10)11)18(14,15)16/h3,5H,2,4,6H2,1H3,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyRPTUPQNUBVXVQG-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.11
Rot. Bonds8

About 2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid

2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid (PubChem CID 173325202) has the molecular formula C9H14O8S and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid
PubChem CID173325202
Molecular FormulaC9H14O8S
Molecular Weight282.27 g/mol
Exact Mass282.04
IUPAC Name2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid
SMILESCCOC=CCC(CC(=O)O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H14O8S/c1-2-17-5-3-4-9(8(12)13,6-7(10)11)18(14,15)16/h3,5H,2,4,6H2,1H3,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyRPTUPQNUBVXVQG-UHFFFAOYSA-N
XLogP0.11
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;2-prop-2-enyl-2-sulfobutanedioic acid
CID 173127271
CID 173193298
CID 173193298
3-methoxycarbonyl-3-sulfohept-5-enoic acid
CID 141257436
3-ethoxycarbonyl-3-sulfopentanoic acid
CID 87710286
2-decyl-2-sulfobutanedioic acid
CID 19078855
3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
CID 158623206
2-methoxy-2-sulfobutanedioic acid
CID 21450062
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid
CID 157316508
2-ethoxyethenyl acetate
CID 548203
2-octyl-2-prop-2-enoxysulfonylbutanedioic acid
CID 87552861
2-octyl-2-sulfopentanedioic acid
CID 22413088

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid?
The IUPAC name of 2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid (CID 173325202) is 2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid.
What is the SMILES notation for 2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid?
The canonical SMILES for 2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid is CCOC=CCC(CC(=O)O)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid?
The InChIKey is RPTUPQNUBVXVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O8S/c1-2-17-5-3-4-9(8(12)13,6-7(10)11)18(14,15)16/h3,5H,2,4,6H2,1H3,(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid?
2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid has a molecular weight of 282.27 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid is sourced from PubChem (CID 173325202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).