5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid

C7H12O5S2 — CID 174795383

IUPAC5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid
SMILESC=CS(=O)(=O)CC(O)C=C(C)S(=O)O
InChIInChI=1S/C7H12O5S2/c1-3-14(11,12)5-7(8)4-6(2)13(9)10/h3-4,7-8H,1,5H2,2H3,(H,9,10)
InChIKeyQDIQJVCWCDJDIU-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.03
Rot. Bonds5

About 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid

5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid (PubChem CID 174795383) has the molecular formula C7H12O5S2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid.

Molecular Properties

Compound Name5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid
PubChem CID174795383
Molecular FormulaC7H12O5S2
Molecular Weight240.30 g/mol
Exact Mass240.01
IUPAC Name5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid
SMILESC=CS(=O)(=O)CC(O)C=C(C)S(=O)O
InChIInChI=1S/C7H12O5S2/c1-3-14(11,12)5-7(8)4-6(2)13(9)10/h3-4,7-8H,1,5H2,2H3,(H,9,10)
InChIKeyQDIQJVCWCDJDIU-UHFFFAOYSA-N
XLogP0.03
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid?
The IUPAC name of 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid (CID 174795383) is 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid.
What is the SMILES notation for 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid?
The canonical SMILES for 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid is C=CS(=O)(=O)CC(O)C=C(C)S(=O)O.
What is the InChIKey of 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid?
The InChIKey is QDIQJVCWCDJDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S2/c1-3-14(11,12)5-7(8)4-6(2)13(9)10/h3-4,7-8H,1,5H2,2H3,(H,9,10).
What are the key properties of 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid?
5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid has a molecular weight of 240.30 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid is sourced from PubChem (CID 174795383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).