methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate

C16H10ClF3O3S — CID 129079094

IUPACmethyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(Cl)ccc(C(F)(F)F)c1C=O
InChIInChI=1S/C16H10ClF3O3S/c1-23-15(22)9-4-2-3-5-13(9)24-14-10(8-21)11(16(18,19)20)6-7-12(14)17/h2-8H,1H3
InChIKeyYCHNHSYIACLUAX-UHFFFAOYSA-N
MW374.77 g/mol
LogP5.11
Rot. Bonds4

About methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate

methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 129079094) has the molecular formula C16H10ClF3O3S and a molecular weight of 374.77 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID129079094
Molecular FormulaC16H10ClF3O3S
Molecular Weight374.77 g/mol
Exact Mass374.00
IUPAC Namemethyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(Cl)ccc(C(F)(F)F)c1C=O
InChIInChI=1S/C16H10ClF3O3S/c1-23-15(22)9-4-2-3-5-13(9)24-14-10(8-21)11(16(18,19)20)6-7-12(14)17/h2-8H,1H3
InChIKeyYCHNHSYIACLUAX-UHFFFAOYSA-N
XLogP5.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.77
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 129079094) is methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(Cl)ccc(C(F)(F)F)c1C=O.
What is the InChIKey of methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is YCHNHSYIACLUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3O3S/c1-23-15(22)9-4-2-3-5-13(9)24-14-10(8-21)11(16(18,19)20)6-7-12(14)17/h2-8H,1H3.
What are the key properties of methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate?
methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 374.77 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 129079094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).