2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine

C17H11F3N2O3S — CID 71891804

IUPAC2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(c1ccccc1)c1ccc(Oc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H11F3N2O3S/c18-17(19,20)15-10-11-21-16(22-15)25-12-6-8-14(9-7-12)26(23,24)13-4-2-1-3-5-13/h1-11H
InChIKeyWARWWIVQOLYWSR-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.12
Rot. Bonds4

About 2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine

2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine (PubChem CID 71891804) has the molecular formula C17H11F3N2O3S and a molecular weight of 380.35 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine
PubChem CID71891804
Molecular FormulaC17H11F3N2O3S
Molecular Weight380.35 g/mol
Exact Mass380.04
IUPAC Name2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(c1ccccc1)c1ccc(Oc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H11F3N2O3S/c18-17(19,20)15-10-11-21-16(22-15)25-12-6-8-14(9-7-12)26(23,24)13-4-2-1-3-5-13/h1-11H
InChIKeyWARWWIVQOLYWSR-UHFFFAOYSA-N
XLogP4.12
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine (CID 71891804) is 2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine is O=S(=O)(c1ccccc1)c1ccc(Oc2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine?
The InChIKey is WARWWIVQOLYWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3S/c18-17(19,20)15-10-11-21-16(22-15)25-12-6-8-14(9-7-12)26(23,24)13-4-2-1-3-5-13/h1-11H.
What are the key properties of 2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine?
2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine has a molecular weight of 380.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 71891804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).