3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid

C12H16O4S — CID 54378257

IUPAC3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid
SMILESC=CC(O)CCc1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C12H16O4S/c1-3-11(13)6-5-10-8-12(17(14,15)16)7-4-9(10)2/h3-4,7-8,11,13H,1,5-6H2,2H3,(H,14,15,16)
InChIKeyUYCHUSDSBHRKNU-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.72
Rot. Bonds5

About 3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid

3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid (PubChem CID 54378257) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid
PubChem CID54378257
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid
SMILESC=CC(O)CCc1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C12H16O4S/c1-3-11(13)6-5-10-8-12(17(14,15)16)7-4-9(10)2/h3-4,7-8,11,13H,1,5-6H2,2H3,(H,14,15,16)
InChIKeyUYCHUSDSBHRKNU-UHFFFAOYSA-N
XLogP1.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
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

4-methyl-3-prop-2-enylbenzenesulfonic acid
CID 52911067
4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 87154776
3-(cyanomethyl)-4-methylbenzenesulfonic acid
CID 87317914
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid
CID 87851398
3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid
CID 88637309
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
CID 71381106
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
4-ethenylbenzenesulfonic acid;methanol
CID 172742090
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid (CID 54378257) is 3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid is C=CC(O)CCc1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid?
The InChIKey is UYCHUSDSBHRKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-11(13)6-5-10-8-12(17(14,15)16)7-4-9(10)2/h3-4,7-8,11,13H,1,5-6H2,2H3,(H,14,15,16).
What are the key properties of 3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid?
3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid has a molecular weight of 256.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 54378257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).