3-prop-2-enylhex-5-en-2-yl hydrogen sulfite

C9H16O3S — CID 118308955

IUPAC3-prop-2-enylhex-5-en-2-yl hydrogen sulfite
SMILESC=CCC(CC=C)C(C)OS(=O)O
InChIInChI=1S/C9H16O3S/c1-4-6-9(7-5-2)8(3)12-13(10)11/h4-5,8-9H,1-2,6-7H2,3H3,(H,10,11)
InChIKeyDKKJRQYFGVIYGB-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.30
Rot. Bonds7

About 3-prop-2-enylhex-5-en-2-yl hydrogen sulfite

3-prop-2-enylhex-5-en-2-yl hydrogen sulfite (PubChem CID 118308955) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-prop-2-enylhex-5-en-2-yl hydrogen sulfite.

Molecular Properties

Compound Name3-prop-2-enylhex-5-en-2-yl hydrogen sulfite
PubChem CID118308955
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-prop-2-enylhex-5-en-2-yl hydrogen sulfite
SMILESC=CCC(CC=C)C(C)OS(=O)O
InChIInChI=1S/C9H16O3S/c1-4-6-9(7-5-2)8(3)12-13(10)11/h4-5,8-9H,1-2,6-7H2,3H3,(H,10,11)
InChIKeyDKKJRQYFGVIYGB-UHFFFAOYSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylhex-5-en-2-yl hydrogen sulfite?
The IUPAC name of 3-prop-2-enylhex-5-en-2-yl hydrogen sulfite (CID 118308955) is 3-prop-2-enylhex-5-en-2-yl hydrogen sulfite.
What is the SMILES notation for 3-prop-2-enylhex-5-en-2-yl hydrogen sulfite?
The canonical SMILES for 3-prop-2-enylhex-5-en-2-yl hydrogen sulfite is C=CCC(CC=C)C(C)OS(=O)O.
What is the InChIKey of 3-prop-2-enylhex-5-en-2-yl hydrogen sulfite?
The InChIKey is DKKJRQYFGVIYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-4-6-9(7-5-2)8(3)12-13(10)11/h4-5,8-9H,1-2,6-7H2,3H3,(H,10,11).
What are the key properties of 3-prop-2-enylhex-5-en-2-yl hydrogen sulfite?
3-prop-2-enylhex-5-en-2-yl hydrogen sulfite has a molecular weight of 204.29 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylhex-5-en-2-yl hydrogen sulfite is sourced from PubChem (CID 118308955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).