[4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate

C18H12F3N2O3S- — CID 174962780

IUPAC[4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
SMILESO=S([O-])Cc1nc(-c2cccc(Oc3ccccc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13F3N2O3S/c19-18(20,21)16-10-15(22-17(23-16)11-27(24)25)12-5-4-8-14(9-12)26-13-6-2-1-3-7-13/h1-10H,11H2,(H,24,25)/p-1
InChIKeyDPQGAKVUHNDQBK-UHFFFAOYSA-M
MW393.37 g/mol
LogP4.33
Rot. Bonds5

About [4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate

[4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate (PubChem CID 174962780) has the molecular formula C18H12F3N2O3S- and a molecular weight of 393.37 g/mol. Its IUPAC name is [4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
PubChem CID174962780
Molecular FormulaC18H12F3N2O3S-
Molecular Weight393.37 g/mol
Exact Mass393.05
IUPAC Name[4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
SMILESO=S([O-])Cc1nc(-c2cccc(Oc3ccccc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13F3N2O3S/c19-18(20,21)16-10-15(22-17(23-16)11-27(24)25)12-5-4-8-14(9-12)26-13-6-2-1-3-7-13/h1-10H,11H2,(H,24,25)/p-1
InChIKeyDPQGAKVUHNDQBK-UHFFFAOYSA-M
XLogP4.33
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-(3-(Benzyloxy)phenyl)-2-(ethylsulfinyl)-6-(trifluoromethyl)pyrimidine
CID 49868481
4-Phenoxy-2-phenyl-6-[(phenylsulfonyl)methyl]pyrimidine
CID 1471763
4-(Benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine
CID 1489491
4-(4-(Methylsulfonyl)phenyl)-2-(p-tolyloxy)-6-(trifluoromethyl)pyrimidine
CID 10476542
4-Propyl-6-(3-(trifluoromethoxy)phenyl)pyrimidine-2-carbonitrile
CID 49862369
4-Methyl-6-phenoxy-2-phenylpyrimidine
CID 796212
4-[4-(3-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]morpholine
CID 2052768
4-(3-Methoxyphenyl)-2-piperidin-1-yl-6-(trifluoromethyl)pyrimidine
CID 3240994
N-(4-fluorobenzyl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 15987740
[4-(3-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl](2-phenylethyl)amine
CID 15987741
4-(4-(Methylsulfonyl)phenyl)-2-(m-tolyloxy)-6-(trifluoromethyl)pyrimidine
CID 45271998
2-Phenyl-4-[3-(trifluoromethyl)phenoxy]quinazoline
CID 155556108

Frequently Asked Questions

What is the IUPAC name of [4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
The IUPAC name of [4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate (CID 174962780) is [4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate.
What is the SMILES notation for [4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
The canonical SMILES for [4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate is O=S([O-])Cc1nc(-c2cccc(Oc3ccccc3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of [4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
The InChIKey is DPQGAKVUHNDQBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13F3N2O3S/c19-18(20,21)16-10-15(22-17(23-16)11-27(24)25)12-5-4-8-14(9-12)26-13-6-2-1-3-7-13/h1-10H,11H2,(H,24,25)/p-1.
What are the key properties of [4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
[4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate has a molecular weight of 393.37 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate is sourced from PubChem (CID 174962780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).