1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene

C28H14Cl2F8N2O5S2 — CID 88627578

IUPAC1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc(-c2c(F)c(Oc3c(F)c(-c4ccc(C)cc4)c([N+](=O)[O-])c(SC(F)(F)F)c3Cl)c(Cl)c(SC(F)(F)F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C28H14Cl2F8N2O5S2/c1-11-3-7-13(8-4-11)15-19(31)23(17(29)25(21(15)39(41)42)46-27(33,34)35)45-24-18(30)26(47-28(36,37)38)22(40(43)44)16(20(24)32)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyWKHRYYWGWBCRQE-UHFFFAOYSA-N
MW745.45 g/mol
LogP12.05
Rot. Bonds8

About 1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene

1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene (PubChem CID 88627578) has the molecular formula C28H14Cl2F8N2O5S2 and a molecular weight of 745.45 g/mol. Its IUPAC name is 1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene
PubChem CID88627578
Molecular FormulaC28H14Cl2F8N2O5S2
Molecular Weight745.45 g/mol
Exact Mass743.96
IUPAC Name1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc(-c2c(F)c(Oc3c(F)c(-c4ccc(C)cc4)c([N+](=O)[O-])c(SC(F)(F)F)c3Cl)c(Cl)c(SC(F)(F)F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C28H14Cl2F8N2O5S2/c1-11-3-7-13(8-4-11)15-19(31)23(17(29)25(21(15)39(41)42)46-27(33,34)35)45-24-18(30)26(47-28(36,37)38)22(40(43)44)16(20(24)32)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyWKHRYYWGWBCRQE-UHFFFAOYSA-N
XLogP12.05
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.45
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene (CID 88627578) is 1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene is Cc1ccc(-c2c(F)c(Oc3c(F)c(-c4ccc(C)cc4)c([N+](=O)[O-])c(SC(F)(F)F)c3Cl)c(Cl)c(SC(F)(F)F)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene?
The InChIKey is WKHRYYWGWBCRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14Cl2F8N2O5S2/c1-11-3-7-13(8-4-11)15-19(31)23(17(29)25(21(15)39(41)42)46-27(33,34)35)45-24-18(30)26(47-28(36,37)38)22(40(43)44)16(20(24)32)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of 1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene?
1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene has a molecular weight of 745.45 g/mol, XLogP of 12.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 88627578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).