1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene

C28H18F8O4S — CID 59266873

IUPAC1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene
SMILESCOc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(S(=O)(=O)c4ccc(C)c(C)c4)cc3C)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H18F8O4S/c1-11-5-6-14(9-12(11)2)41(37,38)15-7-8-16(13(3)10-15)40-28-25(35)21(31)18(22(32)26(28)36)17-19(29)23(33)27(39-4)24(34)20(17)30/h5-10H,1-4H3
InChIKeyOAPUAIHAHKRWAH-UHFFFAOYSA-N
MW602.50 g/mol
LogP8.03
Rot. Bonds6

About 1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene

1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene (PubChem CID 59266873) has the molecular formula C28H18F8O4S and a molecular weight of 602.50 g/mol. Its IUPAC name is 1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene
PubChem CID59266873
Molecular FormulaC28H18F8O4S
Molecular Weight602.50 g/mol
Exact Mass602.08
IUPAC Name1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene
SMILESCOc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(S(=O)(=O)c4ccc(C)c(C)c4)cc3C)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H18F8O4S/c1-11-5-6-14(9-12(11)2)41(37,38)15-7-8-16(13(3)10-15)40-28-25(35)21(31)18(22(32)26(28)36)17-19(29)23(33)27(39-4)24(34)20(17)30/h5-10H,1-4H3
InChIKeyOAPUAIHAHKRWAH-UHFFFAOYSA-N
XLogP8.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 58.03
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene?
The IUPAC name of 1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene (CID 59266873) is 1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene.
What is the SMILES notation for 1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene?
The canonical SMILES for 1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene is COc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(S(=O)(=O)c4ccc(C)c(C)c4)cc3C)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene?
The InChIKey is OAPUAIHAHKRWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F8O4S/c1-11-5-6-14(9-12(11)2)41(37,38)15-7-8-16(13(3)10-15)40-28-25(35)21(31)18(22(32)26(28)36)17-19(29)23(33)27(39-4)24(34)20(17)30/h5-10H,1-4H3.
What are the key properties of 1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene?
1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene has a molecular weight of 602.50 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzene is sourced from PubChem (CID 59266873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).