1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol

C42H37F3O7S2 — CID 157248805

IUPAC1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol
SMILESCOCOc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)F)cc1.CS(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C22H19F3O4S.C20H18O3S/c1-28-16-29-20-14-12-19(13-15-20)21(17-8-4-2-5-9-17,18-10-6-3-7-11-18)30(26,27)22(23,24)25;1-24(22,23)20(16-8-4-2-5-9-16,17-10-6-3-7-11-17)18-12-14-19(21)15-13-18/h2-15H,16H2,1H3;2-15,21H,1H3
InChIKeyAWCFXXRSRGQICT-UHFFFAOYSA-N
MW774.88 g/mol
LogP8.62
Rot. Bonds11

About 1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol

1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol (PubChem CID 157248805) has the molecular formula C42H37F3O7S2 and a molecular weight of 774.88 g/mol. Its IUPAC name is 1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol.

Molecular Properties

Compound Name1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol
PubChem CID157248805
Molecular FormulaC42H37F3O7S2
Molecular Weight774.88 g/mol
Exact Mass774.19
IUPAC Name1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol
SMILESCOCOc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)F)cc1.CS(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C22H19F3O4S.C20H18O3S/c1-28-16-29-20-14-12-19(13-15-20)21(17-8-4-2-5-9-17,18-10-6-3-7-11-18)30(26,27)22(23,24)25;1-24(22,23)20(16-8-4-2-5-9-16,17-10-6-3-7-11-17)18-12-14-19(21)15-13-18/h2-15H,16H2,1H3;2-15,21H,1H3
InChIKeyAWCFXXRSRGQICT-UHFFFAOYSA-N
XLogP8.62
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.88
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol?
The IUPAC name of 1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol (CID 157248805) is 1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol.
What is the SMILES notation for 1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol?
The canonical SMILES for 1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol is COCOc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)F)cc1.CS(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol?
The InChIKey is AWCFXXRSRGQICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O4S.C20H18O3S/c1-28-16-29-20-14-12-19(13-15-20)21(17-8-4-2-5-9-17,18-10-6-3-7-11-18)30(26,27)22(23,24)25;1-24(22,23)20(16-8-4-2-5-9-16,17-10-6-3-7-11-17)18-12-14-19(21)15-13-18/h2-15H,16H2,1H3;2-15,21H,1H3.
What are the key properties of 1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol?
1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol has a molecular weight of 774.88 g/mol, XLogP of 8.62, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol is sourced from PubChem (CID 157248805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).