4-sulfonylhepta-1,6-dien-3-ol

C7H10O3S — CID 19766003

IUPAC4-sulfonylhepta-1,6-dien-3-ol
SMILESC=CCC(C(O)C=C)=S(=O)=O
InChIInChI=1S/C7H10O3S/c1-3-5-7(11(9)10)6(8)4-2/h3-4,6,8H,1-2,5H2
InChIKeyCVXIJVKERJUWCK-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.16
Rot. Bonds4

About 4-sulfonylhepta-1,6-dien-3-ol

4-sulfonylhepta-1,6-dien-3-ol (PubChem CID 19766003) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is 4-sulfonylhepta-1,6-dien-3-ol.

Molecular Properties

Compound Name4-sulfonylhepta-1,6-dien-3-ol
PubChem CID19766003
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name4-sulfonylhepta-1,6-dien-3-ol
SMILESC=CCC(C(O)C=C)=S(=O)=O
InChIInChI=1S/C7H10O3S/c1-3-5-7(11(9)10)6(8)4-2/h3-4,6,8H,1-2,5H2
InChIKeyCVXIJVKERJUWCK-UHFFFAOYSA-N
XLogP0.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfonylhepta-1,6-dien-3-ol?
The IUPAC name of 4-sulfonylhepta-1,6-dien-3-ol (CID 19766003) is 4-sulfonylhepta-1,6-dien-3-ol.
What is the SMILES notation for 4-sulfonylhepta-1,6-dien-3-ol?
The canonical SMILES for 4-sulfonylhepta-1,6-dien-3-ol is C=CCC(C(O)C=C)=S(=O)=O.
What is the InChIKey of 4-sulfonylhepta-1,6-dien-3-ol?
The InChIKey is CVXIJVKERJUWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-3-5-7(11(9)10)6(8)4-2/h3-4,6,8H,1-2,5H2.
What are the key properties of 4-sulfonylhepta-1,6-dien-3-ol?
4-sulfonylhepta-1,6-dien-3-ol has a molecular weight of 174.22 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfonylhepta-1,6-dien-3-ol is sourced from PubChem (CID 19766003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).