1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene

C30H22F8O4S — CID 58690163

IUPAC1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene
SMILESCOc1c(C)cc(S(=O)(=O)c2cc(C)c(Oc3c(F)c(F)c(-c4c(F)c(F)c(C)c(F)c4F)c(F)c3F)c(C)c2)cc1C
InChIInChI=1S/C30H22F8O4S/c1-11-7-16(8-12(2)28(11)41-6)43(39,40)17-9-13(3)29(14(4)10-17)42-30-26(37)24(35)19(25(36)27(30)38)18-22(33)20(31)15(5)21(32)23(18)34/h7-10H,1-6H3
InChIKeyLKLHGYSFNZTSMO-UHFFFAOYSA-N
MW630.55 g/mol
LogP8.64
Rot. Bonds6

About 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene

1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene (PubChem CID 58690163) has the molecular formula C30H22F8O4S and a molecular weight of 630.55 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene
PubChem CID58690163
Molecular FormulaC30H22F8O4S
Molecular Weight630.55 g/mol
Exact Mass630.11
IUPAC Name1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene
SMILESCOc1c(C)cc(S(=O)(=O)c2cc(C)c(Oc3c(F)c(F)c(-c4c(F)c(F)c(C)c(F)c4F)c(F)c3F)c(C)c2)cc1C
InChIInChI=1S/C30H22F8O4S/c1-11-7-16(8-12(2)28(11)41-6)43(39,40)17-9-13(3)29(14(4)10-17)42-30-26(37)24(35)19(25(36)27(30)38)18-22(33)20(31)15(5)21(32)23(18)34/h7-10H,1-6H3
InChIKeyLKLHGYSFNZTSMO-UHFFFAOYSA-N
XLogP8.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 58.64
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 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene (CID 58690163) is 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene is COc1c(C)cc(S(=O)(=O)c2cc(C)c(Oc3c(F)c(F)c(-c4c(F)c(F)c(C)c(F)c4F)c(F)c3F)c(C)c2)cc1C.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene?
The InChIKey is LKLHGYSFNZTSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F8O4S/c1-11-7-16(8-12(2)28(11)41-6)43(39,40)17-9-13(3)29(14(4)10-17)42-30-26(37)24(35)19(25(36)27(30)38)18-22(33)20(31)15(5)21(32)23(18)34/h7-10H,1-6H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene?
1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene has a molecular weight of 630.55 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene is sourced from PubChem (CID 58690163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).