1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid

C25H27F3O3S2 — CID 174583344

IUPAC1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.S.c1ccc(-c2ccccc2-c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C24H24.CHF3O3S.H2S/c1-3-9-19(10-4-1)20-15-17-22(18-16-20)24-14-8-7-13-23(24)21-11-5-2-6-12-21;2-1(3,4)8(5,6)7;/h2,5-8,11-19H,1,3-4,9-10H2;(H,5,6,7);1H2
InChIKeyMJWTUVVZZZBCAY-UHFFFAOYSA-N
MW496.62 g/mol
LogP7.58
Rot. Bonds3

About 1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid

1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid (PubChem CID 174583344) has the molecular formula C25H27F3O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid
PubChem CID174583344
Molecular FormulaC25H27F3O3S2
Molecular Weight496.62 g/mol
Exact Mass496.14
IUPAC Name1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.S.c1ccc(-c2ccccc2-c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C24H24.CHF3O3S.H2S/c1-3-9-19(10-4-1)20-15-17-22(18-16-20)24-14-8-7-13-23(24)21-11-5-2-6-12-21;2-1(3,4)8(5,6)7;/h2,5-8,11-19H,1,3-4,9-10H2;(H,5,6,7);1H2
InChIKeyMJWTUVVZZZBCAY-UHFFFAOYSA-N
XLogP7.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid?
The IUPAC name of 1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid (CID 174583344) is 1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid?
The canonical SMILES for 1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.S.c1ccc(-c2ccccc2-c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid?
The InChIKey is MJWTUVVZZZBCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24.CHF3O3S.H2S/c1-3-9-19(10-4-1)20-15-17-22(18-16-20)24-14-8-7-13-23(24)21-11-5-2-6-12-21;2-1(3,4)8(5,6)7;/h2,5-8,11-19H,1,3-4,9-10H2;(H,5,6,7);1H2.
What are the key properties of 1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid?
1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid has a molecular weight of 496.62 g/mol, XLogP of 7.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid is sourced from PubChem (CID 174583344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).