2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride

C20H11ClF12O3S2 — CID 160775976

IUPAC2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride
SMILESCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)Cl.CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H5ClF6OS.C10H6F6O2S/c1-19-6-3-4(9(12,13)14)2-5(10(15,16)17)7(6)8(11)18;1-19-6-3-4(9(11,12)13)2-5(10(14,15)16)7(6)8(17)18/h2-3H,1H3;2-3H,1H3,(H,17,18)
InChIKeyRZYHQEVJRWEPAR-UHFFFAOYSA-N
MW626.87 g/mol
LogP8.97
Rot. Bonds4

About 2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride

2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride (PubChem CID 160775976) has the molecular formula C20H11ClF12O3S2 and a molecular weight of 626.87 g/mol. Its IUPAC name is 2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride
PubChem CID160775976
Molecular FormulaC20H11ClF12O3S2
Molecular Weight626.87 g/mol
Exact Mass625.96
IUPAC Name2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride
SMILESCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)Cl.CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H5ClF6OS.C10H6F6O2S/c1-19-6-3-4(9(12,13)14)2-5(10(15,16)17)7(6)8(11)18;1-19-6-3-4(9(11,12)13)2-5(10(14,15)16)7(6)8(17)18/h2-3H,1H3;2-3H,1H3,(H,17,18)
InChIKeyRZYHQEVJRWEPAR-UHFFFAOYSA-N
XLogP8.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.87
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
2-methylsulfanyl-4-(trifluoromethyl)benzoyl chloride
CID 15452082
2-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 141180792
2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 51000590
N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide
CID 59347805
[2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
CID 164891219
2-fluoro-1,3-bis(methylsulfanyl)-5-(trifluoromethyl)benzene
CID 164892485
N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide
CID 162588547
2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide
CID 123616577
6-methyl-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19257215
4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride
CID 134618372
2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 87369227

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride (CID 160775976) is 2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride is CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)Cl.CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride?
The InChIKey is RZYHQEVJRWEPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF6OS.C10H6F6O2S/c1-19-6-3-4(9(12,13)14)2-5(10(15,16)17)7(6)8(11)18;1-19-6-3-4(9(11,12)13)2-5(10(14,15)16)7(6)8(17)18/h2-3H,1H3;2-3H,1H3,(H,17,18).
What are the key properties of 2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride?
2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride has a molecular weight of 626.87 g/mol, XLogP of 8.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 160775976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).