1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate

C11H11ClF2O5S — CID 65375121

IUPAC1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate
SMILESCOCC(C)OC(=O)c1c(F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C11H11ClF2O5S/c1-6(5-18-2)19-11(15)9-7(13)3-4-8(10(9)14)20(12,16)17/h3-4,6H,5H2,1-2H3
InChIKeyZXCCQNDFXWORTG-UHFFFAOYSA-N
MW328.72 g/mol
LogP2.08
Rot. Bonds5

About 1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate

1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate (PubChem CID 65375121) has the molecular formula C11H11ClF2O5S and a molecular weight of 328.72 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate
PubChem CID65375121
Molecular FormulaC11H11ClF2O5S
Molecular Weight328.72 g/mol
Exact Mass328.00
IUPAC Name1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate
SMILESCOCC(C)OC(=O)c1c(F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C11H11ClF2O5S/c1-6(5-18-2)19-11(15)9-7(13)3-4-8(10(9)14)20(12,16)17/h3-4,6H,5H2,1-2H3
InChIKeyZXCCQNDFXWORTG-UHFFFAOYSA-N
XLogP2.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65373920
1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 65374159
1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65374161
2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 106206902
3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
CID 65381105
2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65370851
cyclopentyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65398297
butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
CID 65397892
3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 65368086
1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65381713
3-(tert-butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 65372559

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate?
The IUPAC name of 1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate (CID 65375121) is 1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate.
What is the SMILES notation for 1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate?
The canonical SMILES for 1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate is COCC(C)OC(=O)c1c(F)ccc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate?
The InChIKey is ZXCCQNDFXWORTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O5S/c1-6(5-18-2)19-11(15)9-7(13)3-4-8(10(9)14)20(12,16)17/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate?
1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate has a molecular weight of 328.72 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate is sourced from PubChem (CID 65375121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).