methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate

C13H15ClO4S — CID 52542659

IUPACmethyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C13H15ClO4S/c1-18-12(15)13(8-2-3-9-13)19(16,17)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3
InChIKeyFFPYZUVXEFQZQN-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.60
Rot. Bonds3

About methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate

methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate (PubChem CID 52542659) has the molecular formula C13H15ClO4S and a molecular weight of 302.78 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate
PubChem CID52542659
Molecular FormulaC13H15ClO4S
Molecular Weight302.78 g/mol
Exact Mass302.04
IUPAC Namemethyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C13H15ClO4S/c1-18-12(15)13(8-2-3-9-13)19(16,17)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3
InChIKeyFFPYZUVXEFQZQN-UHFFFAOYSA-N
XLogP2.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate (CID 52542659) is methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate is COC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate?
The InChIKey is FFPYZUVXEFQZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4S/c1-18-12(15)13(8-2-3-9-13)19(16,17)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3.
What are the key properties of methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate?
methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate has a molecular weight of 302.78 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 52542659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).