methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate

C21H16F3NO4S — CID 130370061

IUPACmethyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate
SMILESCOC(=O)c1ccc(NSc2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1O
InChIInChI=1S/C21H16F3NO4S/c1-28-20(27)18-10-7-15(12-19(18)26)25-30-17-4-2-3-14(11-17)13-5-8-16(9-6-13)29-21(22,23)24/h2-12,25-26H,1H3
InChIKeyMHNIDIWURQZNCM-UHFFFAOYSA-N
MW435.42 g/mol
LogP5.86
Rot. Bonds6

About methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate

methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate (PubChem CID 130370061) has the molecular formula C21H16F3NO4S and a molecular weight of 435.42 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate
PubChem CID130370061
Molecular FormulaC21H16F3NO4S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Namemethyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate
SMILESCOC(=O)c1ccc(NSc2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1O
InChIInChI=1S/C21H16F3NO4S/c1-28-20(27)18-10-7-15(12-19(18)26)25-30-17-4-2-3-14(11-17)13-5-8-16(9-6-13)29-21(22,23)24/h2-12,25-26H,1H3
InChIKeyMHNIDIWURQZNCM-UHFFFAOYSA-N
XLogP5.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(5-acetylthiophen-2-yl)phenyl]sulfanylamino]-2-hydroxybenzoate
CID 130370217
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258
1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate
CID 130370038
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 134635343
N,2-dihydroxy-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 118180284
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610
2-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 122534355
2-hydroxy-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38204734
[3-(trifluoromethoxy)phenyl]sulfanylurea
CID 174584695
methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate
CID 46317670

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate (CID 130370061) is methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate is COC(=O)c1ccc(NSc2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate?
The InChIKey is MHNIDIWURQZNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4S/c1-28-20(27)18-10-7-15(12-19(18)26)25-30-17-4-2-3-14(11-17)13-5-8-16(9-6-13)29-21(22,23)24/h2-12,25-26H,1H3.
What are the key properties of methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate?
methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate has a molecular weight of 435.42 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate is sourced from PubChem (CID 130370061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).