2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate

C13H13ClF2O4S — CID 106206977

IUPAC2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate
SMILESO=C(OCCC1CCC1)c1cc(S(=O)(=O)Cl)cc(F)c1F
InChIInChI=1S/C13H13ClF2O4S/c14-21(18,19)9-6-10(12(16)11(15)7-9)13(17)20-5-4-8-2-1-3-8/h6-8H,1-5H2
InChIKeyNWHHXGSDLUEUBV-UHFFFAOYSA-N
MW338.76 g/mol
LogP3.24
Rot. Bonds5

About 2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate

2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate (PubChem CID 106206977) has the molecular formula C13H13ClF2O4S and a molecular weight of 338.76 g/mol. Its IUPAC name is 2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate.

Molecular Properties

Compound Name2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate
PubChem CID106206977
Molecular FormulaC13H13ClF2O4S
Molecular Weight338.76 g/mol
Exact Mass338.02
IUPAC Name2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate
SMILESO=C(OCCC1CCC1)c1cc(S(=O)(=O)Cl)cc(F)c1F
InChIInChI=1S/C13H13ClF2O4S/c14-21(18,19)9-6-10(12(16)11(15)7-9)13(17)20-5-4-8-2-1-3-8/h6-8H,1-5H2
InChIKeyNWHHXGSDLUEUBV-UHFFFAOYSA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 65374883
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623
2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 106206911
2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
CID 113246509
2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 106206963
5-chlorosulfonyl-2,3-difluorobenzoyl chloride
CID 116739963
2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate
CID 106206994
2-cyclopropylethyl 5-chlorosulfonyl-2-ethoxybenzoate
CID 106206893
cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454114
2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114157732
2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 106207109

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate?
The IUPAC name of 2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate (CID 106206977) is 2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate.
What is the SMILES notation for 2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate?
The canonical SMILES for 2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate is O=C(OCCC1CCC1)c1cc(S(=O)(=O)Cl)cc(F)c1F.
What is the InChIKey of 2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate?
The InChIKey is NWHHXGSDLUEUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O4S/c14-21(18,19)9-6-10(12(16)11(15)7-9)13(17)20-5-4-8-2-1-3-8/h6-8H,1-5H2.
What are the key properties of 2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate?
2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate has a molecular weight of 338.76 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate is sourced from PubChem (CID 106206977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).