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

C27H14F8O4S — CID 58690156

IUPAC[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone
SMILESCOc1ccc(S(=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/C27H14F8O4S/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)39-13-5-9-15(10-6-13)40(37)14-7-3-12(38-2)4-8-14/h3-10H,1-2H3
InChIKeyAOXMLEQDLLQESJ-UHFFFAOYSA-N
MW586.46 g/mol
LogP7.31
Rot. Bonds7

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

[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone (PubChem CID 58690156) has the molecular formula C27H14F8O4S and a molecular weight of 586.46 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone
PubChem CID58690156
Molecular FormulaC27H14F8O4S
Molecular Weight586.46 g/mol
Exact Mass586.05
IUPAC Name[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone
SMILESCOc1ccc(S(=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/C27H14F8O4S/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)39-13-5-9-15(10-6-13)40(37)14-7-3-12(38-2)4-8-14/h3-10H,1-2H3
InChIKeyAOXMLEQDLLQESJ-UHFFFAOYSA-N
XLogP7.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.46
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
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
4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
3-((4-Fluorophenyl)sulfonyl)-1-(4-methoxyphenyl)-1-propanone
CID 3569193
2-(4-Methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one
CID 53235900
4,4-Bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
CID 135060809
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
CID 135061264
4,4-Bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 135061404
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one
CID 135061585
3-(4-Methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]thiochromen-4-one
CID 154715287

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone?
The IUPAC name of [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone (CID 58690156) is [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone is COc1ccc(S(=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)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone?
The InChIKey is AOXMLEQDLLQESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F8O4S/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)39-13-5-9-15(10-6-13)40(37)14-7-3-12(38-2)4-8-14/h3-10H,1-2H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone?
[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone has a molecular weight of 586.46 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfinylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone is sourced from PubChem (CID 58690156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).