4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

C35H45F3O6S2 — CID 176603103

IUPAC4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(C(F)(F)F)cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2c1CCCC2
InChIInChI=1S/C35H45F3O6S2/c36-35(37,38)31-22-32(27-18-10-11-19-28(27)34(31)45(39,40)41)44-46(42,43)33-29(24-14-6-2-7-15-24)20-26(23-12-4-1-5-13-23)21-30(33)25-16-8-3-9-17-25/h20-25H,1-19H2,(H,39,40,41)
InChIKeyQJQJHSFAANCARH-UHFFFAOYSA-N
MW682.87 g/mol
LogP9.74
Rot. Bonds7

About 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (PubChem CID 176603103) has the molecular formula C35H45F3O6S2 and a molecular weight of 682.87 g/mol. Its IUPAC name is 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
PubChem CID176603103
Molecular FormulaC35H45F3O6S2
Molecular Weight682.87 g/mol
Exact Mass682.26
IUPAC Name4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(C(F)(F)F)cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2c1CCCC2
InChIInChI=1S/C35H45F3O6S2/c36-35(37,38)31-22-32(27-18-10-11-19-28(27)34(31)45(39,40)41)44-46(42,43)33-29(24-14-6-2-7-15-24)20-26(23-12-4-1-5-13-23)21-30(33)25-16-8-3-9-17-25/h20-25H,1-19H2,(H,39,40,41)
InChIKeyQJQJHSFAANCARH-UHFFFAOYSA-N
XLogP9.74
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The IUPAC name of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (CID 176603103) is 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The canonical SMILES for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is O=S(=O)(O)c1c(C(F)(F)F)cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2c1CCCC2.
What is the InChIKey of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The InChIKey is QJQJHSFAANCARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3O6S2/c36-35(37,38)31-22-32(27-18-10-11-19-28(27)34(31)45(39,40)41)44-46(42,43)33-29(24-14-6-2-7-15-24)20-26(23-12-4-1-5-13-23)21-30(33)25-16-8-3-9-17-25/h20-25H,1-19H2,(H,39,40,41).
What are the key properties of 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid has a molecular weight of 682.87 g/mol, XLogP of 9.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 176603103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).