2-prop-2-enyl-3-tetradecylbenzenesulfonic acid

C23H38O3S — CID 175204533

IUPAC2-prop-2-enyl-3-tetradecylbenzenesulfonic acid
SMILESC=CCc1c(CCCCCCCCCCCCCC)cccc1S(=O)(=O)O
InChIInChI=1S/C23H38O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-20-23(27(24,25)26)22(21)17-4-2/h4,16,19-20H,2-3,5-15,17-18H2,1H3,(H,24,25,26)
InChIKeyRCOBIKAPCRJDNA-UHFFFAOYSA-N
MW394.62 g/mol
LogP6.91
Rot. Bonds16

About 2-prop-2-enyl-3-tetradecylbenzenesulfonic acid

2-prop-2-enyl-3-tetradecylbenzenesulfonic acid (PubChem CID 175204533) has the molecular formula C23H38O3S and a molecular weight of 394.62 g/mol. Its IUPAC name is 2-prop-2-enyl-3-tetradecylbenzenesulfonic acid.

Molecular Properties

Compound Name2-prop-2-enyl-3-tetradecylbenzenesulfonic acid
PubChem CID175204533
Molecular FormulaC23H38O3S
Molecular Weight394.62 g/mol
Exact Mass394.25
IUPAC Name2-prop-2-enyl-3-tetradecylbenzenesulfonic acid
SMILESC=CCc1c(CCCCCCCCCCCCCC)cccc1S(=O)(=O)O
InChIInChI=1S/C23H38O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-20-23(27(24,25)26)22(21)17-4-2/h4,16,19-20H,2-3,5-15,17-18H2,1H3,(H,24,25,26)
InChIKeyRCOBIKAPCRJDNA-UHFFFAOYSA-N
XLogP6.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.62
LogP ≤ 56.91
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

3-dodecyl-2-prop-2-enylbenzenesulfonic acid
CID 87064994
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 2-prop-2-enyl-3-tetradecylbenzenesulfonic acid?
The IUPAC name of 2-prop-2-enyl-3-tetradecylbenzenesulfonic acid (CID 175204533) is 2-prop-2-enyl-3-tetradecylbenzenesulfonic acid.
What is the SMILES notation for 2-prop-2-enyl-3-tetradecylbenzenesulfonic acid?
The canonical SMILES for 2-prop-2-enyl-3-tetradecylbenzenesulfonic acid is C=CCc1c(CCCCCCCCCCCCCC)cccc1S(=O)(=O)O.
What is the InChIKey of 2-prop-2-enyl-3-tetradecylbenzenesulfonic acid?
The InChIKey is RCOBIKAPCRJDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-20-23(27(24,25)26)22(21)17-4-2/h4,16,19-20H,2-3,5-15,17-18H2,1H3,(H,24,25,26).
What are the key properties of 2-prop-2-enyl-3-tetradecylbenzenesulfonic acid?
2-prop-2-enyl-3-tetradecylbenzenesulfonic acid has a molecular weight of 394.62 g/mol, XLogP of 6.91, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-3-tetradecylbenzenesulfonic acid is sourced from PubChem (CID 175204533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).