3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid

C25H35F3O3S3 — CID 173291092

IUPAC3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid
SMILESCCCCCCSc1ccc(-c2c(S)cccc2CCCCCC)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C24H34S2.CHF3O3S/c1-3-5-7-9-12-20-13-11-14-23(25)24(20)21-15-17-22(18-16-21)26-19-10-8-6-4-2;2-1(3,4)8(5,6)7/h11,13-18,25H,3-10,12,19H2,1-2H3;(H,5,6,7)
InChIKeyKOKOCGSBFSZTIV-UHFFFAOYSA-N
MW536.75 g/mol
LogP8.83
Rot. Bonds12

About 3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid

3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid (PubChem CID 173291092) has the molecular formula C25H35F3O3S3 and a molecular weight of 536.75 g/mol. Its IUPAC name is 3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid
PubChem CID173291092
Molecular FormulaC25H35F3O3S3
Molecular Weight536.75 g/mol
Exact Mass536.17
IUPAC Name3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid
SMILESCCCCCCSc1ccc(-c2c(S)cccc2CCCCCC)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C24H34S2.CHF3O3S/c1-3-5-7-9-12-20-13-11-14-23(25)24(20)21-15-17-22(18-16-21)26-19-10-8-6-4-2;2-1(3,4)8(5,6)7/h11,13-18,25H,3-10,12,19H2,1-2H3;(H,5,6,7)
InChIKeyKOKOCGSBFSZTIV-UHFFFAOYSA-N
XLogP8.83
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 58.83
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid
CID 173109220
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
3-docosyl-2-phenylbenzenesulfonic acid
CID 175338328
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
4-(4-pentylsulfanylphenyl)benzenethiol
CID 70387288
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
CID 82164902
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid
CID 173271696

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid?
The IUPAC name of 3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid (CID 173291092) is 3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid?
The canonical SMILES for 3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid is CCCCCCSc1ccc(-c2c(S)cccc2CCCCCC)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid?
The InChIKey is KOKOCGSBFSZTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34S2.CHF3O3S/c1-3-5-7-9-12-20-13-11-14-23(25)24(20)21-15-17-22(18-16-21)26-19-10-8-6-4-2;2-1(3,4)8(5,6)7/h11,13-18,25H,3-10,12,19H2,1-2H3;(H,5,6,7).
What are the key properties of 3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid?
3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid has a molecular weight of 536.75 g/mol, XLogP of 8.83, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 173291092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).