methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate

C7H9ClF2O4S — CID 155820749

IUPACmethyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)Cl)CC(F)(F)C1
InChIInChI=1S/C7H9ClF2O4S/c1-14-5(11)6(4-15(8,12)13)2-7(9,10)3-6/h2-4H2,1H3
InChIKeyKGYQHBHBBHOPPI-UHFFFAOYSA-N
MW262.66 g/mol
LogP1.14
Rot. Bonds3

About methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate

methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate (PubChem CID 155820749) has the molecular formula C7H9ClF2O4S and a molecular weight of 262.66 g/mol. Its IUPAC name is methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate
PubChem CID155820749
Molecular FormulaC7H9ClF2O4S
Molecular Weight262.66 g/mol
Exact Mass261.99
IUPAC Namemethyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)Cl)CC(F)(F)C1
InChIInChI=1S/C7H9ClF2O4S/c1-14-5(11)6(4-15(8,12)13)2-7(9,10)3-6/h2-4H2,1H3
InChIKeyKGYQHBHBBHOPPI-UHFFFAOYSA-N
XLogP1.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.66
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate (CID 155820749) is methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate is COC(=O)C1(CS(=O)(=O)Cl)CC(F)(F)C1.
What is the InChIKey of methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate?
The InChIKey is KGYQHBHBBHOPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF2O4S/c1-14-5(11)6(4-15(8,12)13)2-7(9,10)3-6/h2-4H2,1H3.
What are the key properties of methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate?
methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate has a molecular weight of 262.66 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(chlorosulfonylmethyl)-3,3-difluorocyclobutane-1-carboxylate is sourced from PubChem (CID 155820749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).