6-prop-2-enoyloxyhexane-3-sulfonic acid

C9H16O5S — CID 140531480

IUPAC6-prop-2-enoyloxyhexane-3-sulfonic acid
SMILESC=CC(=O)OCCCC(CC)S(=O)(=O)O
InChIInChI=1S/C9H16O5S/c1-3-8(15(11,12)13)6-5-7-14-9(10)4-2/h4,8H,2-3,5-7H2,1H3,(H,11,12,13)
InChIKeyNMPVUTMSBHJGSO-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.16
Rot. Bonds7

About 6-prop-2-enoyloxyhexane-3-sulfonic acid

6-prop-2-enoyloxyhexane-3-sulfonic acid (PubChem CID 140531480) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 6-prop-2-enoyloxyhexane-3-sulfonic acid.

Molecular Properties

Compound Name6-prop-2-enoyloxyhexane-3-sulfonic acid
PubChem CID140531480
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name6-prop-2-enoyloxyhexane-3-sulfonic acid
SMILESC=CC(=O)OCCCC(CC)S(=O)(=O)O
InChIInChI=1S/C9H16O5S/c1-3-8(15(11,12)13)6-5-7-14-9(10)4-2/h4,8H,2-3,5-7H2,1H3,(H,11,12,13)
InChIKeyNMPVUTMSBHJGSO-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-prop-2-enoyloxyhexane-3-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

4-methylhexyl prop-2-enoate
CID 58980362
4-aminohexyl prop-2-enoate
CID 91140688
4-sulfanylhexyl prop-2-enoate
CID 141236879
4,4-bis(2-methoxyethoxy)butyl prop-2-enoate
CID 87318411
3-prop-2-enoyloxypropane-1,1-disulfonic acid
CID 87960716
4-hydroxyoctyl prop-2-enoate
CID 142754995
4-(dimethylamino)pentyl prop-2-enoate
CID 159489055
3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid
CID 159679579
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyloxyhexane-3-sulfonic acid?
The IUPAC name of 6-prop-2-enoyloxyhexane-3-sulfonic acid (CID 140531480) is 6-prop-2-enoyloxyhexane-3-sulfonic acid.
What is the SMILES notation for 6-prop-2-enoyloxyhexane-3-sulfonic acid?
The canonical SMILES for 6-prop-2-enoyloxyhexane-3-sulfonic acid is C=CC(=O)OCCCC(CC)S(=O)(=O)O.
What is the InChIKey of 6-prop-2-enoyloxyhexane-3-sulfonic acid?
The InChIKey is NMPVUTMSBHJGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-3-8(15(11,12)13)6-5-7-14-9(10)4-2/h4,8H,2-3,5-7H2,1H3,(H,11,12,13).
What are the key properties of 6-prop-2-enoyloxyhexane-3-sulfonic acid?
6-prop-2-enoyloxyhexane-3-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 6-prop-2-enoyloxyhexane-3-sulfonic acid is sourced from PubChem (CID 140531480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).