5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate

C7H11O5S2- — CID 174795382

IUPAC5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate
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)/p-1
InChIKeyQDIQJVCWCDJDIU-UHFFFAOYSA-M
MW239.29 g/mol
LogP-0.31
Rot. Bonds5

About 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate

5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate (PubChem CID 174795382) has the molecular formula C7H11O5S2- and a molecular weight of 239.29 g/mol. Its IUPAC name is 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate.

Molecular Properties

Compound Name5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate
PubChem CID174795382
Molecular FormulaC7H11O5S2-
Molecular Weight239.29 g/mol
Exact Mass239.01
IUPAC Name5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate
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)/p-1
InChIKeyQDIQJVCWCDJDIU-UHFFFAOYSA-M
XLogP-0.31
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-sulfinate?
The IUPAC name of 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate (CID 174795382) is 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate.
What is the SMILES notation for 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate?
The canonical SMILES for 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate 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-sulfinate?
The InChIKey is QDIQJVCWCDJDIU-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate?
5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate has a molecular weight of 239.29 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate is sourced from PubChem (CID 174795382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).