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

C25H40F3O3S2- — CID 151009562

IUPAC1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate
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)/p-1
InChIKeyLVUNAUWFVAVIGN-UHFFFAOYSA-M
MW509.72 g/mol
LogP8.65
Rot. Bonds17

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

1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate (PubChem CID 151009562) has the molecular formula C25H40F3O3S2- and a molecular weight of 509.72 g/mol. Its IUPAC name is 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Name1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate
PubChem CID151009562
Molecular FormulaC25H40F3O3S2-
Molecular Weight509.72 g/mol
Exact Mass509.24
IUPAC Name1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate
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)/p-1
InChIKeyLVUNAUWFVAVIGN-UHFFFAOYSA-M
XLogP8.65
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-sulfonate with MolForge

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Related Compounds

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
5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 118493990
[dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139683373
dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate
CID 173289772
1-Decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid
CID 151009563
1-(1,1-Difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 162558149
13-Propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene
CID 129227713

Frequently Asked Questions

What is the IUPAC name of 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate (CID 151009562) is 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate 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-sulfonate?
The InChIKey is LVUNAUWFVAVIGN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate?
1-decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate has a molecular weight of 509.72 g/mol, XLogP of 8.65, 17 rotatable bonds, 0 hydrogen bond donors, and 4 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-sulfonate is sourced from PubChem (CID 151009562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).