2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate

C12H11ClF2O4S — CID 106206902

IUPAC2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate
SMILESO=C(OCCC1CC1)c1c(F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C12H11ClF2O4S/c13-20(17,18)9-4-3-8(14)10(11(9)15)12(16)19-6-5-7-1-2-7/h3-4,7H,1-2,5-6H2
InChIKeyXKKWZUWIVLQULD-UHFFFAOYSA-N
MW324.73 g/mol
LogP2.85
Rot. Bonds5

About 2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate

2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate (PubChem CID 106206902) has the molecular formula C12H11ClF2O4S and a molecular weight of 324.73 g/mol. Its IUPAC name is 2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate.

Molecular Properties

Compound Name2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate
PubChem CID106206902
Molecular FormulaC12H11ClF2O4S
Molecular Weight324.73 g/mol
Exact Mass324.00
IUPAC Name2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate
SMILESO=C(OCCC1CC1)c1c(F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C12H11ClF2O4S/c13-20(17,18)9-4-3-8(14)10(11(9)15)12(16)19-6-5-7-1-2-7/h3-4,7H,1-2,5-6H2
InChIKeyXKKWZUWIVLQULD-UHFFFAOYSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate?
The IUPAC name of 2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate (CID 106206902) is 2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate.
What is the SMILES notation for 2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate?
The canonical SMILES for 2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate is O=C(OCCC1CC1)c1c(F)ccc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate?
The InChIKey is XKKWZUWIVLQULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2O4S/c13-20(17,18)9-4-3-8(14)10(11(9)15)12(16)19-6-5-7-1-2-7/h3-4,7H,1-2,5-6H2.
What are the key properties of 2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate?
2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate has a molecular weight of 324.73 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate is sourced from PubChem (CID 106206902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).