2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate

C13H14ClFO4S — CID 106206911

IUPAC2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
SMILESCc1cc(F)c(C(=O)OCCC2CC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H14ClFO4S/c1-8-6-11(15)10(7-12(8)20(14,17)18)13(16)19-5-4-9-2-3-9/h6-7,9H,2-5H2,1H3
InChIKeyIOGPZDPBTCSWDG-UHFFFAOYSA-N
MW320.77 g/mol
LogP3.02
Rot. Bonds5

About 2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate

2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate (PubChem CID 106206911) has the molecular formula C13H14ClFO4S and a molecular weight of 320.77 g/mol. Its IUPAC name is 2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
PubChem CID106206911
Molecular FormulaC13H14ClFO4S
Molecular Weight320.77 g/mol
Exact Mass320.03
IUPAC Name2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
SMILESCc1cc(F)c(C(=O)OCCC2CC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H14ClFO4S/c1-8-6-11(15)10(7-12(8)20(14,17)18)13(16)19-5-4-9-2-3-9/h6-7,9H,2-5H2,1H3
InChIKeyIOGPZDPBTCSWDG-UHFFFAOYSA-N
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 106206963
2-cyclopropylethyl 2,4-dimethyl-5-sulfamoylbenzoate
CID 103715072
2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 106206967
3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 66225109
2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 106206902
2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
CID 113246509
3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65396391
2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 106206977
2-cyclopropylethyl 5-chlorosulfonyl-4-methylthiophene-3-carboxylate
CID 106206949
2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119
2-cyclobutylethyl 4-bromo-3-chlorosulfonyl-5-methylbenzoate
CID 106206987
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate?
The IUPAC name of 2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate (CID 106206911) is 2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate.
What is the SMILES notation for 2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate?
The canonical SMILES for 2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate is Cc1cc(F)c(C(=O)OCCC2CC2)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate?
The InChIKey is IOGPZDPBTCSWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO4S/c1-8-6-11(15)10(7-12(8)20(14,17)18)13(16)19-5-4-9-2-3-9/h6-7,9H,2-5H2,1H3.
What are the key properties of 2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate?
2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate has a molecular weight of 320.77 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate is sourced from PubChem (CID 106206911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).