[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate

C23H25F6NO4S2 — CID 142450847

IUPAC[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCc1cc(C)c(SN(Cc2ccc(C(F)(F)F)o2)CC2CC=C(OS(=O)(=O)C(F)(F)F)CC2)c(C)c1
InChIInChI=1S/C23H25F6NO4S2/c1-14-10-15(2)21(16(3)11-14)35-30(13-19-8-9-20(33-19)22(24,25)26)12-17-4-6-18(7-5-17)34-36(31,32)23(27,28)29/h6,8-11,17H,4-5,7,12-13H2,1-3H3
InChIKeyRAWCAPDQWUDOCW-UHFFFAOYSA-N
MW557.58 g/mol
LogP7.28
Rot. Bonds8

About [4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate

[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 142450847) has the molecular formula C23H25F6NO4S2 and a molecular weight of 557.58 g/mol. Its IUPAC name is [4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID142450847
Molecular FormulaC23H25F6NO4S2
Molecular Weight557.58 g/mol
Exact Mass557.11
IUPAC Name[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCc1cc(C)c(SN(Cc2ccc(C(F)(F)F)o2)CC2CC=C(OS(=O)(=O)C(F)(F)F)CC2)c(C)c1
InChIInChI=1S/C23H25F6NO4S2/c1-14-10-15(2)21(16(3)11-14)35-30(13-19-8-9-20(33-19)22(24,25)26)12-17-4-6-18(7-5-17)34-36(31,32)23(27,28)29/h6,8-11,17H,4-5,7,12-13H2,1-3H3
InChIKeyRAWCAPDQWUDOCW-UHFFFAOYSA-N
XLogP7.28
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate (CID 142450847) is [4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate is Cc1cc(C)c(SN(Cc2ccc(C(F)(F)F)o2)CC2CC=C(OS(=O)(=O)C(F)(F)F)CC2)c(C)c1.
What is the InChIKey of [4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is RAWCAPDQWUDOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6NO4S2/c1-14-10-15(2)21(16(3)11-14)35-30(13-19-8-9-20(33-19)22(24,25)26)12-17-4-6-18(7-5-17)34-36(31,32)23(27,28)29/h6,8-11,17H,4-5,7,12-13H2,1-3H3.
What are the key properties of [4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 557.58 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142450847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).