1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate

C12H13Cl2FO5S — CID 103491115

IUPAC1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C12H13Cl2FO5S/c1-3-19-6-7(2)20-12(16)9-4-8(21(14,17)18)5-10(15)11(9)13/h4-5,7H,3,6H2,1-2H3
InChIKeyWTVOPTIVIYDZKX-UHFFFAOYSA-N
MW359.20 g/mol
LogP2.99
Rot. Bonds6

About 1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate

1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate (PubChem CID 103491115) has the molecular formula C12H13Cl2FO5S and a molecular weight of 359.20 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
PubChem CID103491115
Molecular FormulaC12H13Cl2FO5S
Molecular Weight359.20 g/mol
Exact Mass357.98
IUPAC Name1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C12H13Cl2FO5S/c1-3-19-6-7(2)20-12(16)9-4-8(21(14,17)18)5-10(15)11(9)13/h4-5,7H,3,6H2,1-2H3
InChIKeyWTVOPTIVIYDZKX-UHFFFAOYSA-N
XLogP2.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 102988339
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
CID 103491122
propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454558
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 103491146
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 103491157
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
4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81453450
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81454208
4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81454555

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
The IUPAC name of 1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate (CID 103491115) is 1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate.
What is the SMILES notation for 1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
The canonical SMILES for 1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate is CCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl.
What is the InChIKey of 1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
The InChIKey is WTVOPTIVIYDZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FO5S/c1-3-19-6-7(2)20-12(16)9-4-8(21(14,17)18)5-10(15)11(9)13/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate has a molecular weight of 359.20 g/mol, XLogP of 2.99, 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 2-chloro-5-chlorosulfonyl-3-fluorobenzoate is sourced from PubChem (CID 103491115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).