ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate

C10H16ClFO4S — CID 119031494

IUPACethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(F)(CS(=O)(=O)Cl)CC1
InChIInChI=1S/C10H16ClFO4S/c1-2-16-9(13)8-3-5-10(12,6-4-8)7-17(11,14)15/h8H,2-7H2,1H3
InChIKeyJQYBQMFDZDQZGN-UHFFFAOYSA-N
MW286.75 g/mol
LogP2.02
Rot. Bonds4

About ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate

ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate (PubChem CID 119031494) has the molecular formula C10H16ClFO4S and a molecular weight of 286.75 g/mol. Its IUPAC name is ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate
PubChem CID119031494
Molecular FormulaC10H16ClFO4S
Molecular Weight286.75 g/mol
Exact Mass286.04
IUPAC Nameethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(F)(CS(=O)(=O)Cl)CC1
InChIInChI=1S/C10H16ClFO4S/c1-2-16-9(13)8-3-5-10(12,6-4-8)7-17(11,14)15/h8H,2-7H2,1H3
InChIKeyJQYBQMFDZDQZGN-UHFFFAOYSA-N
XLogP2.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate (CID 119031494) is ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate is CCOC(=O)C1CCC(F)(CS(=O)(=O)Cl)CC1.
What is the InChIKey of ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate?
The InChIKey is JQYBQMFDZDQZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClFO4S/c1-2-16-9(13)8-3-5-10(12,6-4-8)7-17(11,14)15/h8H,2-7H2,1H3.
What are the key properties of ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate?
ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate has a molecular weight of 286.75 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chlorosulfonylmethyl)-4-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 119031494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).