1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate

C13H16ClFO5S — CID 103491146

IUPAC1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)c(C)cc1F
InChIInChI=1S/C13H16ClFO5S/c1-4-19-7-9(3)20-13(16)10-6-12(21(14,17)18)8(2)5-11(10)15/h5-6,9H,4,7H2,1-3H3
InChIKeyJSQLOMUTNYHSKE-UHFFFAOYSA-N
MW338.78 g/mol
LogP2.64
Rot. Bonds6

About 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate

1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate (PubChem CID 103491146) has the molecular formula C13H16ClFO5S and a molecular weight of 338.78 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
PubChem CID103491146
Molecular FormulaC13H16ClFO5S
Molecular Weight338.78 g/mol
Exact Mass338.04
IUPAC Name1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)c(C)cc1F
InChIInChI=1S/C13H16ClFO5S/c1-4-19-7-9(3)20-13(16)10-6-12(21(14,17)18)8(2)5-11(10)15/h5-6,9H,4,7H2,1-3H3
InChIKeyJSQLOMUTNYHSKE-UHFFFAOYSA-N
XLogP2.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 103491127
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
CID 103491122
1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 103491115
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 103491157
5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65396599
1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate
CID 103491161
2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 106206911
2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65397926
1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
CID 103491260
1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65381713
1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 103491243
2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate?
The IUPAC name of 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate (CID 103491146) is 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate.
What is the SMILES notation for 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate?
The canonical SMILES for 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate is CCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)c(C)cc1F.
What is the InChIKey of 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate?
The InChIKey is JSQLOMUTNYHSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO5S/c1-4-19-7-9(3)20-13(16)10-6-12(21(14,17)18)8(2)5-11(10)15/h5-6,9H,4,7H2,1-3H3.
What are the key properties of 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate?
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate has a molecular weight of 338.78 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate is sourced from PubChem (CID 103491146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).