3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

C18H13ClF4N2O4S — CID 71448084

IUPAC3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC2ON=C(c3c(F)cccc3Cl)C2C1
InChIInChI=1S/C18H13ClF4N2O4S/c19-13-2-1-3-14(20)16(13)17-12-8-25(9-15(12)29-24-17)30(26,27)11-6-4-10(5-7-11)28-18(21,22)23/h1-7,12,15H,8-9H2
InChIKeyVWUSBHBDCUUDFR-UHFFFAOYSA-N
MW464.82 g/mol
LogP3.80
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 71448084) has the molecular formula C18H13ClF4N2O4S and a molecular weight of 464.82 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID71448084
Molecular FormulaC18H13ClF4N2O4S
Molecular Weight464.82 g/mol
Exact Mass464.02
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC2ON=C(c3c(F)cccc3Cl)C2C1
InChIInChI=1S/C18H13ClF4N2O4S/c19-13-2-1-3-14(20)16(13)17-12-8-25(9-15(12)29-24-17)30(26,27)11-6-4-10(5-7-11)28-18(21,22)23/h1-7,12,15H,8-9H2
InChIKeyVWUSBHBDCUUDFR-UHFFFAOYSA-N
XLogP3.80
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.82
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 71448084) is 3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC2ON=C(c3c(F)cccc3Cl)C2C1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is VWUSBHBDCUUDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N2O4S/c19-13-2-1-3-14(20)16(13)17-12-8-25(9-15(12)29-24-17)30(26,27)11-6-4-10(5-7-11)28-18(21,22)23/h1-7,12,15H,8-9H2.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 464.82 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 71448084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).