trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate

C31H28F3NO10S2 — CID 23539437

IUPACtrifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate
SMILESCOc1cc(-c2ccc(/N=C/OC(F)(F)F)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C31H28F3NO10S2/c1-40-27-17-24(21-10-13-23(14-11-21)35-19-43-31(32,33)34)29(41-2)30(45-47(4,38)39)28(27)22-12-15-25(26(16-22)44-46(3,36)37)42-18-20-8-6-5-7-9-20/h5-17,19H,18H2,1-4H3/b35-19+
InChIKeyITSWQKHAHZGZBH-XZYGTATASA-N
MW695.69 g/mol
LogP6.49
Rot. Bonds13

About trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate

trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate (PubChem CID 23539437) has the molecular formula C31H28F3NO10S2 and a molecular weight of 695.69 g/mol. Its IUPAC name is trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate.

Molecular Properties

Compound Nametrifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate
PubChem CID23539437
Molecular FormulaC31H28F3NO10S2
Molecular Weight695.69 g/mol
Exact Mass695.11
IUPAC Nametrifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate
SMILESCOc1cc(-c2ccc(/N=C/OC(F)(F)F)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C31H28F3NO10S2/c1-40-27-17-24(21-10-13-23(14-11-21)35-19-43-31(32,33)34)29(41-2)30(45-47(4,38)39)28(27)22-12-15-25(26(16-22)44-46(3,36)37)42-18-20-8-6-5-7-9-20/h5-17,19H,18H2,1-4H3/b35-19+
InChIKeyITSWQKHAHZGZBH-XZYGTATASA-N
XLogP6.49
TPSA136.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.69
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate?
The IUPAC name of trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate (CID 23539437) is trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate.
What is the SMILES notation for trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate?
The canonical SMILES for trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate is COc1cc(-c2ccc(/N=C/OC(F)(F)F)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1.
What is the InChIKey of trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate?
The InChIKey is ITSWQKHAHZGZBH-XZYGTATASA-N. The full InChI is InChI=1S/C31H28F3NO10S2/c1-40-27-17-24(21-10-13-23(14-11-21)35-19-43-31(32,33)34)29(41-2)30(45-47(4,38)39)28(27)22-12-15-25(26(16-22)44-46(3,36)37)42-18-20-8-6-5-7-9-20/h5-17,19H,18H2,1-4H3/b35-19+.
What are the key properties of trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate?
trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate has a molecular weight of 695.69 g/mol, XLogP of 6.49, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate is sourced from PubChem (CID 23539437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).