3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid

C6H10O8S2 — CID 57192222

IUPAC3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid
SMILESC=C(COC(O)C(=C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H10O8S2/c1-4(15(8,9)10)3-14-6(7)5(2)16(11,12)13/h6-7H,1-3H2,(H,8,9,10)(H,11,12,13)
InChIKeyPAKISPNOLUZUFT-UHFFFAOYSA-N
MW274.27 g/mol
LogP-0.88
Rot. Bonds6

About 3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid

3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid (PubChem CID 57192222) has the molecular formula C6H10O8S2 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid
PubChem CID57192222
Molecular FormulaC6H10O8S2
Molecular Weight274.27 g/mol
Exact Mass273.98
IUPAC Name3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid
SMILESC=C(COC(O)C(=C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H10O8S2/c1-4(15(8,9)10)3-14-6(7)5(2)16(11,12)13/h6-7H,1-3H2,(H,8,9,10)(H,11,12,13)
InChIKeyPAKISPNOLUZUFT-UHFFFAOYSA-N
XLogP-0.88
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid?
The IUPAC name of 3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid (CID 57192222) is 3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid.
What is the SMILES notation for 3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid?
The canonical SMILES for 3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid is C=C(COC(O)C(=C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid?
The InChIKey is PAKISPNOLUZUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O8S2/c1-4(15(8,9)10)3-14-6(7)5(2)16(11,12)13/h6-7H,1-3H2,(H,8,9,10)(H,11,12,13).
What are the key properties of 3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid?
3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid has a molecular weight of 274.27 g/mol, XLogP of -0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-sulfoprop-2-enoxy)prop-1-ene-2-sulfonic acid is sourced from PubChem (CID 57192222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).