[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone

C27H14F8O5S — CID 88956826

IUPAC[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3c(F)c(F)c(C(=O)c4c(F)c(F)c(C)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C27H14F8O5S/c1-11-18(28)20(30)16(21(31)19(11)29)26(36)17-22(32)24(34)27(25(35)23(17)33)40-13-5-9-15(10-6-13)41(37,38)14-7-3-12(39-2)4-8-14/h3-10H,1-2H3
InChIKeyTWYCRNXXAGAJSN-UHFFFAOYSA-N
MW602.46 g/mol
LogP6.97
Rot. Bonds7

About [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone

[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone (PubChem CID 88956826) has the molecular formula C27H14F8O5S and a molecular weight of 602.46 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone
PubChem CID88956826
Molecular FormulaC27H14F8O5S
Molecular Weight602.46 g/mol
Exact Mass602.04
IUPAC Name[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3c(F)c(F)c(C(=O)c4c(F)c(F)c(C)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C27H14F8O5S/c1-11-18(28)20(30)16(21(31)19(11)29)26(36)17-22(32)24(34)27(25(35)23(17)33)40-13-5-9-15(10-6-13)41(37,38)14-7-3-12(39-2)4-8-14/h3-10H,1-2H3
InChIKeyTWYCRNXXAGAJSN-UHFFFAOYSA-N
XLogP6.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.46
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
Ethanone, 1-(4-(4-(methylsulfonyl)phenoxy)phenyl)-
CID 514879
(E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57393373
1-[4-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)sulfonylprop-1-enyl]phenyl]ethanone
CID 168271698
1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-3-(phenylsulfonyl)propan-1-one
CID 2885001
1-(4-Ethoxyphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 9944854
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-3-[4-(propan-2-yl)phenyl]propan-1-one
CID 2884293
4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
3-((4-Fluorophenyl)sulfonyl)-1-(4-methoxyphenyl)-1-propanone
CID 3569193
4,4-Bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
CID 135060809
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 135061126

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone?
The IUPAC name of [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone (CID 88956826) is [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone is COc1ccc(S(=O)(=O)c2ccc(Oc3c(F)c(F)c(C(=O)c4c(F)c(F)c(C)c(F)c4F)c(F)c3F)cc2)cc1.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone?
The InChIKey is TWYCRNXXAGAJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F8O5S/c1-11-18(28)20(30)16(21(31)19(11)29)26(36)17-22(32)24(34)27(25(35)23(17)33)40-13-5-9-15(10-6-13)41(37,38)14-7-3-12(39-2)4-8-14/h3-10H,1-2H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone?
[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone has a molecular weight of 602.46 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone is sourced from PubChem (CID 88956826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).