1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate

C12H14ClFO5S — CID 103491122

IUPAC1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)ccc1F
InChIInChI=1S/C12H14ClFO5S/c1-3-18-7-8(2)19-12(15)10-6-9(20(13,16)17)4-5-11(10)14/h4-6,8H,3,7H2,1-2H3
InChIKeyQLBHASMRUOFBRO-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.34
Rot. Bonds6

About 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate

1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate (PubChem CID 103491122) has the molecular formula C12H14ClFO5S and a molecular weight of 324.76 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
PubChem CID103491122
Molecular FormulaC12H14ClFO5S
Molecular Weight324.76 g/mol
Exact Mass324.02
IUPAC Name1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)ccc1F
InChIInChI=1S/C12H14ClFO5S/c1-3-18-7-8(2)19-12(15)10-6-9(20(13,16)17)4-5-11(10)14/h4-6,8H,3,7H2,1-2H3
InChIKeyQLBHASMRUOFBRO-UHFFFAOYSA-N
XLogP2.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 103491157
1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 103491115
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 103491146
1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 103491127
1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
CID 103491260
1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate
CID 103491161
1-ethoxypropan-2-yl 2,4-diaminobenzoate
CID 103489471
4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate
CID 65398683
3-acetyl-4-fluorobenzenesulfonyl chloride
CID 43118906
pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 102988339
1-ethoxypropan-2-yl 2-sulfanylbenzoate
CID 107019199
1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 103491243

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate?
The IUPAC name of 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate (CID 103491122) is 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate.
What is the SMILES notation for 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate?
The canonical SMILES for 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate is CCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)ccc1F.
What is the InChIKey of 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate?
The InChIKey is QLBHASMRUOFBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO5S/c1-3-18-7-8(2)19-12(15)10-6-9(20(13,16)17)4-5-11(10)14/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate?
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate has a molecular weight of 324.76 g/mol, XLogP of 2.34, 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-fluorobenzoate is sourced from PubChem (CID 103491122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).