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

C9H16O4S — CID 141203293

IUPAC3-prop-2-enylhex-5-en-2-yl hydrogen sulfate
SMILESC=CCC(CC=C)C(C)OS(=O)(=O)O
InChIInChI=1S/C9H16O4S/c1-4-6-9(7-5-2)8(3)13-14(10,11)12/h4-5,8-9H,1-2,6-7H2,3H3,(H,10,11,12)
InChIKeyWEPRCSZIEOALFH-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.96
Rot. Bonds7

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

3-prop-2-enylhex-5-en-2-yl hydrogen sulfate (PubChem CID 141203293) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-prop-2-enylhex-5-en-2-yl hydrogen sulfate.

Molecular Properties

Compound Name3-prop-2-enylhex-5-en-2-yl hydrogen sulfate
PubChem CID141203293
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name3-prop-2-enylhex-5-en-2-yl hydrogen sulfate
SMILESC=CCC(CC=C)C(C)OS(=O)(=O)O
InChIInChI=1S/C9H16O4S/c1-4-6-9(7-5-2)8(3)13-14(10,11)12/h4-5,8-9H,1-2,6-7H2,3H3,(H,10,11,12)
InChIKeyWEPRCSZIEOALFH-UHFFFAOYSA-N
XLogP1.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[1-(ethylamino)-2-prop-2-enylpent-4-enyl] hydrogen sulfate
CID 138541574
3-prop-2-enylhex-5-en-2-yl hydrogen sulfite
CID 118308955
3-methylbutan-2-yl hydrogen sulfate
CID 87155723
3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid
CID 175053708
4-propan-2-ylhepta-1,6-diene
CID 14140894
pent-1-en-3-yl hydrogen sulfate
CID 87155299
1-phenylbut-3-enyl hydrogen sulfate
CID 87479107
1,3-disulfooxybutan-2-yl hydrogen sulfate
CID 118687694
methyl pent-4-en-2-yl sulfate
CID 174246780
5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate
CID 12977976
4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
CID 71381106
[(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate
CID 87593153

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylhex-5-en-2-yl hydrogen sulfate?
The IUPAC name of 3-prop-2-enylhex-5-en-2-yl hydrogen sulfate (CID 141203293) is 3-prop-2-enylhex-5-en-2-yl hydrogen sulfate.
What is the SMILES notation for 3-prop-2-enylhex-5-en-2-yl hydrogen sulfate?
The canonical SMILES for 3-prop-2-enylhex-5-en-2-yl hydrogen sulfate is C=CCC(CC=C)C(C)OS(=O)(=O)O.
What is the InChIKey of 3-prop-2-enylhex-5-en-2-yl hydrogen sulfate?
The InChIKey is WEPRCSZIEOALFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-4-6-9(7-5-2)8(3)13-14(10,11)12/h4-5,8-9H,1-2,6-7H2,3H3,(H,10,11,12).
What are the key properties of 3-prop-2-enylhex-5-en-2-yl hydrogen sulfate?
3-prop-2-enylhex-5-en-2-yl hydrogen sulfate has a molecular weight of 220.29 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylhex-5-en-2-yl hydrogen sulfate is sourced from PubChem (CID 141203293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).