cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate

C13H13ClF2O4S — CID 66322090

IUPACcyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate
SMILESO=C(OCC1CCCC1)c1cc(F)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C13H13ClF2O4S/c14-21(18,19)11-6-9(15)5-10(12(11)16)13(17)20-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2
InChIKeyGIWZVFUGIMFLJX-UHFFFAOYSA-N
MW338.76 g/mol
LogP3.24
Rot. Bonds4

About cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate

cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate (PubChem CID 66322090) has the molecular formula C13H13ClF2O4S and a molecular weight of 338.76 g/mol. Its IUPAC name is cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate.

Molecular Properties

Compound Namecyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate
PubChem CID66322090
Molecular FormulaC13H13ClF2O4S
Molecular Weight338.76 g/mol
Exact Mass338.02
IUPAC Namecyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate
SMILESO=C(OCC1CCCC1)c1cc(F)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C13H13ClF2O4S/c14-21(18,19)11-6-9(15)5-10(12(11)16)13(17)20-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2
InChIKeyGIWZVFUGIMFLJX-UHFFFAOYSA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate?
The IUPAC name of cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate (CID 66322090) is cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate.
What is the SMILES notation for cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate?
The canonical SMILES for cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate is O=C(OCC1CCCC1)c1cc(F)cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate?
The InChIKey is GIWZVFUGIMFLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O4S/c14-21(18,19)11-6-9(15)5-10(12(11)16)13(17)20-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2.
What are the key properties of cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate?
cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate has a molecular weight of 338.76 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate is sourced from PubChem (CID 66322090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).