5-prop-2-enoyloxypentane-1-sulfonic acid

C8H14O5S — CID 87566091

IUPAC5-prop-2-enoyloxypentane-1-sulfonic acid
SMILESC=CC(=O)OCCCCCS(=O)(=O)O
InChIInChI=1S/C8H14O5S/c1-2-8(9)13-6-4-3-5-7-14(10,11)12/h2H,1,3-7H2,(H,10,11,12)
InChIKeyPKLYIDYNGSWWIK-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.77
Rot. Bonds7

About 5-prop-2-enoyloxypentane-1-sulfonic acid

5-prop-2-enoyloxypentane-1-sulfonic acid (PubChem CID 87566091) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 5-prop-2-enoyloxypentane-1-sulfonic acid.

Molecular Properties

Compound Name5-prop-2-enoyloxypentane-1-sulfonic acid
PubChem CID87566091
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name5-prop-2-enoyloxypentane-1-sulfonic acid
SMILESC=CC(=O)OCCCCCS(=O)(=O)O
InChIInChI=1S/C8H14O5S/c1-2-8(9)13-6-4-3-5-7-14(10,11)12/h2H,1,3-7H2,(H,10,11,12)
InChIKeyPKLYIDYNGSWWIK-UHFFFAOYSA-N
XLogP0.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
magnesium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173327637
3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid
CID 159679579
10-hydroxydecyl prop-2-enoate
CID 14715958
19-hydroxynonadecyl prop-2-enoate
CID 20625688
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
11-hydroxyundecyl prop-2-enoate
CID 54223498

Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enoyloxypentane-1-sulfonic acid?
The IUPAC name of 5-prop-2-enoyloxypentane-1-sulfonic acid (CID 87566091) is 5-prop-2-enoyloxypentane-1-sulfonic acid.
What is the SMILES notation for 5-prop-2-enoyloxypentane-1-sulfonic acid?
The canonical SMILES for 5-prop-2-enoyloxypentane-1-sulfonic acid is C=CC(=O)OCCCCCS(=O)(=O)O.
What is the InChIKey of 5-prop-2-enoyloxypentane-1-sulfonic acid?
The InChIKey is PKLYIDYNGSWWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-2-8(9)13-6-4-3-5-7-14(10,11)12/h2H,1,3-7H2,(H,10,11,12).
What are the key properties of 5-prop-2-enoyloxypentane-1-sulfonic acid?
5-prop-2-enoyloxypentane-1-sulfonic acid has a molecular weight of 222.26 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enoyloxypentane-1-sulfonic acid is sourced from PubChem (CID 87566091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).