propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride

C11H11Cl2F3O5S — CID 174349656

IUPACpropan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride
SMILESCC(C)OC(=O)c1cccc(OC(F)(F)F)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C11H11F3O3.Cl2O2S/c1-7(2)16-10(15)8-4-3-5-9(6-8)17-11(12,13)14;1-5(2,3)4/h3-7H,1-2H3;
InChIKeyHQXSCDXOHLQIRS-UHFFFAOYSA-N
MW383.17 g/mol
LogP3.86
Rot. Bonds3

About propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride

propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride (PubChem CID 174349656) has the molecular formula C11H11Cl2F3O5S and a molecular weight of 383.17 g/mol. Its IUPAC name is propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride.

Molecular Properties

Compound Namepropan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride
PubChem CID174349656
Molecular FormulaC11H11Cl2F3O5S
Molecular Weight383.17 g/mol
Exact Mass381.97
IUPAC Namepropan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride
SMILESCC(C)OC(=O)c1cccc(OC(F)(F)F)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C11H11F3O3.Cl2O2S/c1-7(2)16-10(15)8-4-3-5-9(6-8)17-11(12,13)14;1-5(2,3)4/h3-7H,1-2H3;
InChIKeyHQXSCDXOHLQIRS-UHFFFAOYSA-N
XLogP3.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-(trifluoromethoxy)benzene;sulfuryl dichloride
CID 161048134
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
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CID 146008195
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
CID 133054468
propan-2-yl 3-propoxybenzoate
CID 60979538
(2S)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120525960
(2R)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120526943
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116598012
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride?
The IUPAC name of propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride (CID 174349656) is propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride.
What is the SMILES notation for propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride?
The canonical SMILES for propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride is CC(C)OC(=O)c1cccc(OC(F)(F)F)c1.O=S(=O)(Cl)Cl.
What is the InChIKey of propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride?
The InChIKey is HQXSCDXOHLQIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3.Cl2O2S/c1-7(2)16-10(15)8-4-3-5-9(6-8)17-11(12,13)14;1-5(2,3)4/h3-7H,1-2H3;.
What are the key properties of propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride?
propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride has a molecular weight of 383.17 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride is sourced from PubChem (CID 174349656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).