4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid

C7H10O9S2 — CID 174589448

IUPAC4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid
SMILESO=C(OS(=O)(=O)O)C(=CCC1CO1)CS(=O)(=O)O
InChIInChI=1S/C7H10O9S2/c8-7(16-18(12,13)14)5(4-17(9,10)11)1-2-6-3-15-6/h1,6H,2-4H2,(H,9,10,11)(H,12,13,14)
InChIKeyFUQUQTSCGHUATQ-UHFFFAOYSA-N
MW302.28 g/mol
LogP-1.06
Rot. Bonds6

About 4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid

4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid (PubChem CID 174589448) has the molecular formula C7H10O9S2 and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid
PubChem CID174589448
Molecular FormulaC7H10O9S2
Molecular Weight302.28 g/mol
Exact Mass301.98
IUPAC Name4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid
SMILESO=C(OS(=O)(=O)O)C(=CCC1CO1)CS(=O)(=O)O
InChIInChI=1S/C7H10O9S2/c8-7(16-18(12,13)14)5(4-17(9,10)11)1-2-6-3-15-6/h1,6H,2-4H2,(H,9,10,11)(H,12,13,14)
InChIKeyFUQUQTSCGHUATQ-UHFFFAOYSA-N
XLogP-1.06
TPSA147.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid?
The IUPAC name of 4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid (CID 174589448) is 4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid.
What is the SMILES notation for 4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid?
The canonical SMILES for 4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid is O=C(OS(=O)(=O)O)C(=CCC1CO1)CS(=O)(=O)O.
What is the InChIKey of 4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid?
The InChIKey is FUQUQTSCGHUATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O9S2/c8-7(16-18(12,13)14)5(4-17(9,10)11)1-2-6-3-15-6/h1,6H,2-4H2,(H,9,10,11)(H,12,13,14).
What are the key properties of 4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid?
4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid has a molecular weight of 302.28 g/mol, XLogP of -1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-yl)-2-sulfooxycarbonylbut-2-ene-1-sulfonic acid is sourced from PubChem (CID 174589448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).