prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate

C11H8ClF3O5S — CID 174538030

IUPACprop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate
SMILESC=CCS(=O)(=O)OC(=O)c1cc(Cl)ccc1OC(F)(F)F
InChIInChI=1S/C11H8ClF3O5S/c1-2-5-21(17,18)20-10(16)8-6-7(12)3-4-9(8)19-11(13,14)15/h2-4,6H,1,5H2
InChIKeyMSWIQSZAMWVZLM-UHFFFAOYSA-N
MW344.69 g/mol
LogP2.91
Rot. Bonds5

About prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate

prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate (PubChem CID 174538030) has the molecular formula C11H8ClF3O5S and a molecular weight of 344.69 g/mol. Its IUPAC name is prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameprop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate
PubChem CID174538030
Molecular FormulaC11H8ClF3O5S
Molecular Weight344.69 g/mol
Exact Mass343.97
IUPAC Nameprop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate
SMILESC=CCS(=O)(=O)OC(=O)c1cc(Cl)ccc1OC(F)(F)F
InChIInChI=1S/C11H8ClF3O5S/c1-2-5-21(17,18)20-10(16)8-6-7(12)3-4-9(8)19-11(13,14)15/h2-4,6H,1,5H2
InChIKeyMSWIQSZAMWVZLM-UHFFFAOYSA-N
XLogP2.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.69
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-chloro-2-methoxybenzoate
CID 118574
Methyl 5-chloro-3-(chlorosulfonyl)-2-methoxybenzoate
CID 24226050
5-Chloro-2-(difluoromethoxy)benzoic acid
CID 43141857
3-[[5-Chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid
CID 2421533
Methyl 5-chloro-2-[(trifluoromethanesulfonyl)oxy]benzoate
CID 59662218
Ethyl 5-chloro-2-methoxybenzoate
CID 10932827
Ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate
CID 18452911
5-Chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 43141863
Methyl 5-chloro-2-(difluoromethoxy)benzoate
CID 53419724
2,2,2-Trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate
CID 54534847
5-Chloro-2-(trifluoromethoxy)benzoic acid
CID 57361682
Methyl 5-chloro-2-(2-fluoroprop-2-enoxy)benzoate
CID 58566410

Frequently Asked Questions

What is the IUPAC name of prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate?
The IUPAC name of prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate (CID 174538030) is prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate?
The canonical SMILES for prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate is C=CCS(=O)(=O)OC(=O)c1cc(Cl)ccc1OC(F)(F)F.
What is the InChIKey of prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate?
The InChIKey is MSWIQSZAMWVZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O5S/c1-2-5-21(17,18)20-10(16)8-6-7(12)3-4-9(8)19-11(13,14)15/h2-4,6H,1,5H2.
What are the key properties of prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate?
prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate has a molecular weight of 344.69 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 174538030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).