[(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate

C29H27F3O4S2 — CID 87484717

IUPAC[(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
SMILESCCCCOc1ccc(S(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27F3O4S2/c1-2-3-22-35-24-16-20-27(21-17-24)37(25-10-6-4-7-11-25,26-12-8-5-9-13-26)36-38(33,34)28-18-14-23(15-19-28)29(30,31)32/h4-21H,2-3,22H2,1H3
InChIKeyRWLNDSMXXLPORL-UHFFFAOYSA-N
MW560.66 g/mol
LogP8.49
Rot. Bonds10

About [(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate

[(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 87484717) has the molecular formula C29H27F3O4S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is [(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID87484717
Molecular FormulaC29H27F3O4S2
Molecular Weight560.66 g/mol
Exact Mass560.13
IUPAC Name[(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
SMILESCCCCOc1ccc(S(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27F3O4S2/c1-2-3-22-35-24-16-20-27(21-17-24)37(25-10-6-4-7-11-25,26-12-8-5-9-13-26)36-38(33,34)28-18-14-23(15-19-28)29(30,31)32/h4-21H,2-3,22H2,1H3
InChIKeyRWLNDSMXXLPORL-UHFFFAOYSA-N
XLogP8.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate (CID 87484717) is [(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate is CCCCOc1ccc(S(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is RWLNDSMXXLPORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3O4S2/c1-2-3-22-35-24-16-20-27(21-17-24)37(25-10-6-4-7-11-25,26-12-8-5-9-13-26)36-38(33,34)28-18-14-23(15-19-28)29(30,31)32/h4-21H,2-3,22H2,1H3.
What are the key properties of [(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
[(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 560.66 g/mol, XLogP of 8.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-butoxyphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87484717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).