4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid

C20H34O3S — CID 169446924

IUPAC4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
SMILESCCCCCCCCCCCCC(C)[13c]1[13cH][13cH][13c](S(=O)(=O)O)[13cH][13cH]1
InChIInChI=1S/C20H34O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18(2)19-14-16-20(17-15-19)24(21,22)23/h14-18H,3-13H2,1-2H3,(H,21,22,23)/i14+1,15+1,16+1,17+1,19+1,20+1
InChIKeyACROSACMXZHQQH-ZQKHNDLSSA-N
MW360.51 g/mol
LogP6.35
Rot. Bonds13

About 4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid

4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid (PubChem CID 169446924) has the molecular formula C20H34O3S and a molecular weight of 360.51 g/mol. Its IUPAC name is 4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid.

Molecular Properties

Compound Name4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
PubChem CID169446924
Molecular FormulaC20H34O3S
Molecular Weight360.51 g/mol
Exact Mass360.24
IUPAC Name4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
SMILESCCCCCCCCCCCCC(C)[13c]1[13cH][13cH][13c](S(=O)(=O)O)[13cH][13cH]1
InChIInChI=1S/C20H34O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18(2)19-14-16-20(17-15-19)24(21,22)23/h14-18H,3-13H2,1-2H3,(H,21,22,23)/i14+1,15+1,16+1,17+1,19+1,20+1
InChIKeyACROSACMXZHQQH-ZQKHNDLSSA-N
XLogP6.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 124577681
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
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CID 173054199
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
4-(5-methyldodecan-3-yl)benzenesulfonic acid
CID 18342260
2,5-di(decan-2-yl)benzenesulfonic acid
CID 54370277
4-(2-methyltridecyl)benzenesulfonic acid
CID 101088277
5-(4-sulfophenyl)dodecanoic acid
CID 139597216
9-(4-sulfophenyl)octadecanoic acid
CID 141320101
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776

Frequently Asked Questions

What is the IUPAC name of 4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid?
The IUPAC name of 4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid (CID 169446924) is 4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid.
What is the SMILES notation for 4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid?
The canonical SMILES for 4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid is CCCCCCCCCCCCC(C)[13c]1[13cH][13cH][13c](S(=O)(=O)O)[13cH][13cH]1.
What is the InChIKey of 4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid?
The InChIKey is ACROSACMXZHQQH-ZQKHNDLSSA-N. The full InChI is InChI=1S/C20H34O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18(2)19-14-16-20(17-15-19)24(21,22)23/h14-18H,3-13H2,1-2H3,(H,21,22,23)/i14+1,15+1,16+1,17+1,19+1,20+1.
What are the key properties of 4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid?
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid has a molecular weight of 360.51 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid is sourced from PubChem (CID 169446924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).