3-dodecyl-2-prop-2-enylbenzenesulfonic acid

C21H34O3S — CID 87064994

IUPAC3-dodecyl-2-prop-2-enylbenzenesulfonic acid
SMILESC=CCc1c(CCCCCCCCCCCC)cccc1S(=O)(=O)O
InChIInChI=1S/C21H34O3S/c1-3-5-6-7-8-9-10-11-12-13-16-19-17-14-18-21(25(22,23)24)20(19)15-4-2/h4,14,17-18H,2-3,5-13,15-16H2,1H3,(H,22,23,24)
InChIKeyREJULCGNMIOILH-UHFFFAOYSA-N
MW366.57 g/mol
LogP6.13
Rot. Bonds14

About 3-dodecyl-2-prop-2-enylbenzenesulfonic acid

3-dodecyl-2-prop-2-enylbenzenesulfonic acid (PubChem CID 87064994) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is 3-dodecyl-2-prop-2-enylbenzenesulfonic acid.

Molecular Properties

Compound Name3-dodecyl-2-prop-2-enylbenzenesulfonic acid
PubChem CID87064994
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name3-dodecyl-2-prop-2-enylbenzenesulfonic acid
SMILESC=CCc1c(CCCCCCCCCCCC)cccc1S(=O)(=O)O
InChIInChI=1S/C21H34O3S/c1-3-5-6-7-8-9-10-11-12-13-16-19-17-14-18-21(25(22,23)24)20(19)15-4-2/h4,14,17-18H,2-3,5-13,15-16H2,1H3,(H,22,23,24)
InChIKeyREJULCGNMIOILH-UHFFFAOYSA-N
XLogP6.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enyl-3-tetradecylbenzenesulfonic acid
CID 175204533
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
sodium 2-decylbenzenesulfonic acid
CID 23072893
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-prop-2-enylbenzenesulfonic acid?
The IUPAC name of 3-dodecyl-2-prop-2-enylbenzenesulfonic acid (CID 87064994) is 3-dodecyl-2-prop-2-enylbenzenesulfonic acid.
What is the SMILES notation for 3-dodecyl-2-prop-2-enylbenzenesulfonic acid?
The canonical SMILES for 3-dodecyl-2-prop-2-enylbenzenesulfonic acid is C=CCc1c(CCCCCCCCCCCC)cccc1S(=O)(=O)O.
What is the InChIKey of 3-dodecyl-2-prop-2-enylbenzenesulfonic acid?
The InChIKey is REJULCGNMIOILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S/c1-3-5-6-7-8-9-10-11-12-13-16-19-17-14-18-21(25(22,23)24)20(19)15-4-2/h4,14,17-18H,2-3,5-13,15-16H2,1H3,(H,22,23,24).
What are the key properties of 3-dodecyl-2-prop-2-enylbenzenesulfonic acid?
3-dodecyl-2-prop-2-enylbenzenesulfonic acid has a molecular weight of 366.57 g/mol, XLogP of 6.13, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-prop-2-enylbenzenesulfonic acid is sourced from PubChem (CID 87064994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).