5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid

C22H29FO2S — CID 10339515

IUPAC5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccc(F)cc1C(=O)O
InChIInChI=1S/C22H29FO2S/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-26-21-12-11-19(23)15-20(21)22(24)25/h7,9,11-13,15H,5-6,8,10,14H2,1-4H3,(H,24,25)/b17-9+,18-13+
InChIKeyALUQZNIXMDURPK-IJUJUXHTSA-N
MW376.54 g/mol
LogP7.04
Rot. Bonds10

About 5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid

5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid (PubChem CID 10339515) has the molecular formula C22H29FO2S and a molecular weight of 376.54 g/mol. Its IUPAC name is 5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid
PubChem CID10339515
Molecular FormulaC22H29FO2S
Molecular Weight376.54 g/mol
Exact Mass376.19
IUPAC Name5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccc(F)cc1C(=O)O
InChIInChI=1S/C22H29FO2S/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-26-21-12-11-19(23)15-20(21)22(24)25/h7,9,11-13,15H,5-6,8,10,14H2,1-4H3,(H,24,25)/b17-9+,18-13+
InChIKeyALUQZNIXMDURPK-IJUJUXHTSA-N
XLogP7.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid with MolForge

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Related Compounds

[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
CID 73057093
N-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide
CID 74403172
2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid
CID 70117225
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid
CID 79672427
4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid
CID 77076261
N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
CID 73056469
2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
CID 143996634
5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid
CID 106197911
2-butan-2-ylsulfanyl-5-fluorobenzoic acid
CID 63674866
2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
CID 155566415
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid?
The IUPAC name of 5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid (CID 10339515) is 5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid.
What is the SMILES notation for 5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid?
The canonical SMILES for 5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid?
The InChIKey is ALUQZNIXMDURPK-IJUJUXHTSA-N. The full InChI is InChI=1S/C22H29FO2S/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-26-21-12-11-19(23)15-20(21)22(24)25/h7,9,11-13,15H,5-6,8,10,14H2,1-4H3,(H,24,25)/b17-9+,18-13+.
What are the key properties of 5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid?
5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid has a molecular weight of 376.54 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid is sourced from PubChem (CID 10339515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).