3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid

C27H19F9O5S — CID 118212565

IUPAC3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H19F9O5S/c28-18-8-10-19(11-9-18)42(39,40)24(12-15(13-24)23(37)38)16-4-6-17(7-5-16)25(26(31,32)33,27(34,35)36)41-14-20-21(29)2-1-3-22(20)30/h1-11,15H,12-14H2,(H,37,38)
InChIKeyMDMFVBLWEYLVHR-UHFFFAOYSA-N
MW626.49 g/mol
LogP6.80
Rot. Bonds8

About 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid

3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid (PubChem CID 118212565) has the molecular formula C27H19F9O5S and a molecular weight of 626.49 g/mol. Its IUPAC name is 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
PubChem CID118212565
Molecular FormulaC27H19F9O5S
Molecular Weight626.49 g/mol
Exact Mass626.08
IUPAC Name3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H19F9O5S/c28-18-8-10-19(11-9-18)42(39,40)24(12-15(13-24)23(37)38)16-4-6-17(7-5-16)25(26(31,32)33,27(34,35)36)41-14-20-21(29)2-1-3-22(20)30/h1-11,15H,12-14H2,(H,37,38)
InChIKeyMDMFVBLWEYLVHR-UHFFFAOYSA-N
XLogP6.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.49
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid (CID 118212565) is 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid is O=C(O)C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
The InChIKey is MDMFVBLWEYLVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F9O5S/c28-18-8-10-19(11-9-18)42(39,40)24(12-15(13-24)23(37)38)16-4-6-17(7-5-16)25(26(31,32)33,27(34,35)36)41-14-20-21(29)2-1-3-22(20)30/h1-11,15H,12-14H2,(H,37,38).
What are the key properties of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid has a molecular weight of 626.49 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 118212565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).