methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate

C14H16F2O4S — CID 163297805

IUPACmethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(C(F)(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H16F2O4S/c1-20-13(17)10-7-8-11(9-10)14(15,16)21(18,19)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
InChIKeyVXBORBBJWYAEDM-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.64
Rot. Bonds4

About methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate

methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate (PubChem CID 163297805) has the molecular formula C14H16F2O4S and a molecular weight of 318.34 g/mol. Its IUPAC name is methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate
PubChem CID163297805
Molecular FormulaC14H16F2O4S
Molecular Weight318.34 g/mol
Exact Mass318.07
IUPAC Namemethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(C(F)(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H16F2O4S/c1-20-13(17)10-7-8-11(9-10)14(15,16)21(18,19)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
InChIKeyVXBORBBJWYAEDM-UHFFFAOYSA-N
XLogP2.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate (CID 163297805) is methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate is COC(=O)C1CCC(C(F)(F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate?
The InChIKey is VXBORBBJWYAEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O4S/c1-20-13(17)10-7-8-11(9-10)14(15,16)21(18,19)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3.
What are the key properties of methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate?
methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate has a molecular weight of 318.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 163297805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).