3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid

C17H9F5N2O5S2 — CID 149049744

IUPAC3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(Oc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F5N2O5S2/c18-11-5-14(31(27,28)6-15-23-7-24-30-15)12(19)4-13(11)29-10-2-8(16(25)26)1-9(3-10)17(20,21)22/h1-5,7H,6H2,(H,25,26)
InChIKeyQJOVMQQJQSEOOM-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.30
Rot. Bonds6

About 3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid

3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid (PubChem CID 149049744) has the molecular formula C17H9F5N2O5S2 and a molecular weight of 480.39 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid
PubChem CID149049744
Molecular FormulaC17H9F5N2O5S2
Molecular Weight480.39 g/mol
Exact Mass479.99
IUPAC Name3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(Oc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F5N2O5S2/c18-11-5-14(31(27,28)6-15-23-7-24-30-15)12(19)4-13(11)29-10-2-8(16(25)26)1-9(3-10)17(20,21)22/h1-5,7H,6H2,(H,25,26)
InChIKeyQJOVMQQJQSEOOM-UHFFFAOYSA-N
XLogP4.30
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid (CID 149049744) is 3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(Oc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid?
The InChIKey is QJOVMQQJQSEOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F5N2O5S2/c18-11-5-14(31(27,28)6-15-23-7-24-30-15)12(19)4-13(11)29-10-2-8(16(25)26)1-9(3-10)17(20,21)22/h1-5,7H,6H2,(H,25,26).
What are the key properties of 3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid?
3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid has a molecular weight of 480.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 149049744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).