methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate

C24H18F7NO5S — CID 138698013

IUPACmethyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIInChI=1S/C24H18F7NO5S/c1-37-21(33)16-4-2-14(3-5-16)13-38(35,36)32-18-9-6-15(7-10-18)19-11-8-17(12-20(19)25)22(34,23(26,27)28)24(29,30)31/h2-12,32,34H,13H2,1H3
InChIKeyTTYJSEXJXBHJKM-UHFFFAOYSA-N
MW565.46 g/mol
LogP5.53
Rot. Bonds7

About methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate

methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate (PubChem CID 138698013) has the molecular formula C24H18F7NO5S and a molecular weight of 565.46 g/mol. Its IUPAC name is methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate
PubChem CID138698013
Molecular FormulaC24H18F7NO5S
Molecular Weight565.46 g/mol
Exact Mass565.08
IUPAC Namemethyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIInChI=1S/C24H18F7NO5S/c1-37-21(33)16-4-2-14(3-5-16)13-38(35,36)32-18-9-6-15(7-10-18)19-11-8-17(12-20(19)25)22(34,23(26,27)28)24(29,30)31/h2-12,32,34H,13H2,1H3
InChIKeyTTYJSEXJXBHJKM-UHFFFAOYSA-N
XLogP5.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.46
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate (CID 138698013) is methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate?
The InChIKey is TTYJSEXJXBHJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F7NO5S/c1-37-21(33)16-4-2-14(3-5-16)13-38(35,36)32-18-9-6-15(7-10-18)19-11-8-17(12-20(19)25)22(34,23(26,27)28)24(29,30)31/h2-12,32,34H,13H2,1H3.
What are the key properties of methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate?
methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate has a molecular weight of 565.46 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 138698013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).