2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate

C13H16ClFO5S — CID 65374927

IUPAC2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
SMILESCCCOCCOC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C13H16ClFO5S/c1-3-4-19-5-6-20-13(16)11-7-10(15)8-12(9(11)2)21(14,17)18/h7-8H,3-6H2,1-2H3
InChIKeyWOXWHGLDCQOYLC-UHFFFAOYSA-N
MW338.78 g/mol
LogP2.65
Rot. Bonds7

About 2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate

2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate (PubChem CID 65374927) has the molecular formula C13H16ClFO5S and a molecular weight of 338.78 g/mol. Its IUPAC name is 2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
PubChem CID65374927
Molecular FormulaC13H16ClFO5S
Molecular Weight338.78 g/mol
Exact Mass338.04
IUPAC Name2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
SMILESCCCOCCOC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C13H16ClFO5S/c1-3-4-19-5-6-20-13(16)11-7-10(15)8-12(9(11)2)21(14,17)18/h7-8H,3-6H2,1-2H3
InChIKeyWOXWHGLDCQOYLC-UHFFFAOYSA-N
XLogP2.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890673
4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65373345
2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 82879650
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891
2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 65373182
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate
CID 81479662
3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65371849
oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65375844
cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65398293
2-propoxyethyl 4-amino-2-fluorobenzoate
CID 55231855

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
The IUPAC name of 2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate (CID 65374927) is 2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate.
What is the SMILES notation for 2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
The canonical SMILES for 2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate is CCCOCCOC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1C.
What is the InChIKey of 2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
The InChIKey is WOXWHGLDCQOYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO5S/c1-3-4-19-5-6-20-13(16)11-7-10(15)8-12(9(11)2)21(14,17)18/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate has a molecular weight of 338.78 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate is sourced from PubChem (CID 65374927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).