4-prop-2-enoyloxyhexane-1-sulfonic acid

C9H16O5S — CID 154020231

IUPAC4-prop-2-enoyloxyhexane-1-sulfonic acid
SMILESC=CC(=O)OC(CC)CCCS(=O)(=O)O
InChIInChI=1S/C9H16O5S/c1-3-8(14-9(10)4-2)6-5-7-15(11,12)13/h4,8H,2-3,5-7H2,1H3,(H,11,12,13)
InChIKeyOHDLPEYLXBFPKK-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.16
Rot. Bonds7

About 4-prop-2-enoyloxyhexane-1-sulfonic acid

4-prop-2-enoyloxyhexane-1-sulfonic acid (PubChem CID 154020231) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-prop-2-enoyloxyhexane-1-sulfonic acid.

Molecular Properties

Compound Name4-prop-2-enoyloxyhexane-1-sulfonic acid
PubChem CID154020231
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name4-prop-2-enoyloxyhexane-1-sulfonic acid
SMILESC=CC(=O)OC(CC)CCCS(=O)(=O)O
InChIInChI=1S/C9H16O5S/c1-3-8(14-9(10)4-2)6-5-7-15(11,12)13/h4,8H,2-3,5-7H2,1H3,(H,11,12,13)
InChIKeyOHDLPEYLXBFPKK-UHFFFAOYSA-N
XLogP1.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-prop-2-enoyloxyhexane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid
CID 166728962
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
dodecan-3-yl prop-2-enoate
CID 543279
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
7-hydroxyoctan-3-yl prop-2-enoate
CID 88696843
ethanol;octan-3-yl prop-2-enoate
CID 158914224
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715
but-3-enoic acid;octan-3-yl prop-2-enoate
CID 174501721
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium
CID 134346654
tridecan-5-yl prop-2-enoate
CID 141073146

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxyhexane-1-sulfonic acid?
The IUPAC name of 4-prop-2-enoyloxyhexane-1-sulfonic acid (CID 154020231) is 4-prop-2-enoyloxyhexane-1-sulfonic acid.
What is the SMILES notation for 4-prop-2-enoyloxyhexane-1-sulfonic acid?
The canonical SMILES for 4-prop-2-enoyloxyhexane-1-sulfonic acid is C=CC(=O)OC(CC)CCCS(=O)(=O)O.
What is the InChIKey of 4-prop-2-enoyloxyhexane-1-sulfonic acid?
The InChIKey is OHDLPEYLXBFPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-3-8(14-9(10)4-2)6-5-7-15(11,12)13/h4,8H,2-3,5-7H2,1H3,(H,11,12,13).
What are the key properties of 4-prop-2-enoyloxyhexane-1-sulfonic acid?
4-prop-2-enoyloxyhexane-1-sulfonic acid has a molecular weight of 236.29 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxyhexane-1-sulfonic acid is sourced from PubChem (CID 154020231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).