2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid

C19H27F3O3S2 — CID 173278743

IUPAC2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.Sc1cccc(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C18H26S.CHF3O3S/c19-17-13-7-12-16(14-8-3-1-4-9-14)18(17)15-10-5-2-6-11-15;2-1(3,4)8(5,6)7/h7,12-15,19H,1-6,8-11H2;(H,5,6,7)
InChIKeyGVYGHQACPFAQCR-UHFFFAOYSA-N
MW424.55 g/mol
LogP6.46
Rot. Bonds2

About 2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid

2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid (PubChem CID 173278743) has the molecular formula C19H27F3O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid
PubChem CID173278743
Molecular FormulaC19H27F3O3S2
Molecular Weight424.55 g/mol
Exact Mass424.14
IUPAC Name2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.Sc1cccc(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C18H26S.CHF3O3S/c19-17-13-7-12-16(14-8-3-1-4-9-14)18(17)15-10-5-2-6-11-15;2-1(3,4)8(5,6)7/h7,12-15,19H,1-6,8-11H2;(H,5,6,7)
InChIKeyGVYGHQACPFAQCR-UHFFFAOYSA-N
XLogP6.46
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid?
The IUPAC name of 2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid (CID 173278743) is 2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid?
The canonical SMILES for 2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.Sc1cccc(C2CCCCC2)c1C1CCCCC1.
What is the InChIKey of 2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid?
The InChIKey is GVYGHQACPFAQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26S.CHF3O3S/c19-17-13-7-12-16(14-8-3-1-4-9-14)18(17)15-10-5-2-6-11-15;2-1(3,4)8(5,6)7/h7,12-15,19H,1-6,8-11H2;(H,5,6,7).
What are the key properties of 2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid?
2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid has a molecular weight of 424.55 g/mol, XLogP of 6.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dicyclohexylbenzenethiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 173278743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).