methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate

C8H11ClO4S — CID 137394034

IUPACmethyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(CS(=O)(=O)Cl)(C1)C2
InChIInChI=1S/C8H11ClO4S/c1-13-6(10)8-2-7(3-8,4-8)5-14(9,11)12/h2-5H2,1H3
InChIKeyJXKHNVWAOMRZCK-UHFFFAOYSA-N
MW238.69 g/mol
LogP0.90
Rot. Bonds3

About methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 137394034) has the molecular formula C8H11ClO4S and a molecular weight of 238.69 g/mol. Its IUPAC name is methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID137394034
Molecular FormulaC8H11ClO4S
Molecular Weight238.69 g/mol
Exact Mass238.01
IUPAC Namemethyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(CS(=O)(=O)Cl)(C1)C2
InChIInChI=1S/C8H11ClO4S/c1-13-6(10)8-2-7(3-8,4-8)5-14(9,11)12/h2-5H2,1H3
InChIKeyJXKHNVWAOMRZCK-UHFFFAOYSA-N
XLogP0.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate (CID 137394034) is methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(CS(=O)(=O)Cl)(C1)C2.
What is the InChIKey of methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is JXKHNVWAOMRZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO4S/c1-13-6(10)8-2-7(3-8,4-8)5-14(9,11)12/h2-5H2,1H3.
What are the key properties of methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 238.69 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 137394034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).