1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid

C25H41F3O3S2 — CID 151009563

IUPAC1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCCCCCC1(S(=O)(=O)O)C=CC=CC1C(=CSC(F)(F)F)CCCCCC
InChIInChI=1S/C25H41F3O3S2/c1-3-5-7-9-10-11-12-15-19-24(33(29,30)31)20-16-14-18-23(24)22(17-13-8-6-4-2)21-32-25(26,27)28/h14,16,18,20-21,23H,3-13,15,17,19H2,1-2H3,(H,29,30,31)
InChIKeyLVUNAUWFVAVIGN-UHFFFAOYSA-N
MW510.73 g/mol
LogP8.99
Rot. Bonds17

About 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid

1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 151009563) has the molecular formula C25H41F3O3S2 and a molecular weight of 510.73 g/mol. Its IUPAC name is 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID151009563
Molecular FormulaC25H41F3O3S2
Molecular Weight510.73 g/mol
Exact Mass510.24
IUPAC Name1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCCCCCC1(S(=O)(=O)O)C=CC=CC1C(=CSC(F)(F)F)CCCCCC
InChIInChI=1S/C25H41F3O3S2/c1-3-5-7-9-10-11-12-15-19-24(33(29,30)31)20-16-14-18-23(24)22(17-13-8-6-4-2)21-32-25(26,27)28/h14,16,18,20-21,23H,3-13,15,17,19H2,1-2H3,(H,29,30,31)
InChIKeyLVUNAUWFVAVIGN-UHFFFAOYSA-N
XLogP8.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid with MolForge

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Related Compounds

1-Methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid
CID 87324701
4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid
CID 87669266
Dimethyl(3,7,11,15-tetramethylhexadec-2-enyl)sulfanium;trifluoromethanesulfonate
CID 88245137
(1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88511182
6-Fluoro-6-octadecylcyclohexa-2,4-diene-1-sulfonic acid
CID 88760712
[dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139683373
(4R)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid
CID 154419763
(4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid
CID 154422840
dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate
CID 173289772
1-(3,3-Difluorocyclobutyl)-4,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 175133144
1-Decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate
CID 151009562
3-(2-Tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid
CID 58794620

Frequently Asked Questions

What is the IUPAC name of 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid (CID 151009563) is 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid is CCCCCCCCCCC1(S(=O)(=O)O)C=CC=CC1C(=CSC(F)(F)F)CCCCCC.
What is the InChIKey of 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is LVUNAUWFVAVIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F3O3S2/c1-3-5-7-9-10-11-12-15-19-24(33(29,30)31)20-16-14-18-23(24)22(17-13-8-6-4-2)21-32-25(26,27)28/h14,16,18,20-21,23H,3-13,15,17,19H2,1-2H3,(H,29,30,31).
What are the key properties of 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid?
1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 510.73 g/mol, XLogP of 8.99, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 151009563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).