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

C10H16ClFO3S — CID 165452802

IUPACethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(F)(CS(=O)Cl)CC1
InChIInChI=1S/C10H16ClFO3S/c1-2-15-9(13)8-3-5-10(12,6-4-8)7-16(11)14/h8H,2-7H2,1H3
InChIKeyZIJDOASFHWWYND-UHFFFAOYSA-N
MW270.75 g/mol
LogP2.35
Rot. Bonds4

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

ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate (PubChem CID 165452802) has the molecular formula C10H16ClFO3S and a molecular weight of 270.75 g/mol. Its IUPAC name is ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate
PubChem CID165452802
Molecular FormulaC10H16ClFO3S
Molecular Weight270.75 g/mol
Exact Mass270.05
IUPAC Nameethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(F)(CS(=O)Cl)CC1
InChIInChI=1S/C10H16ClFO3S/c1-2-15-9(13)8-3-5-10(12,6-4-8)7-16(11)14/h8H,2-7H2,1H3
InChIKeyZIJDOASFHWWYND-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.75
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-fluoro-4-methylcyclohexane-1-carboxylate;hydrofluoride
CID 143101970
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
CID 118208123
ethyl 4-propylidenecyclohexane-1-carboxylate
CID 123984954
ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate
CID 106499952
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
(3,3-difluorocyclopentyl)methanol;ethyl 3,3-difluorocyclopentane-1-carboxylate
CID 158542629
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 2,2-difluorocyclobutane-1-carboxylate
CID 130638255
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate (CID 165452802) is ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate is CCOC(=O)C1CCC(F)(CS(=O)Cl)CC1.
What is the InChIKey of ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate?
The InChIKey is ZIJDOASFHWWYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClFO3S/c1-2-15-9(13)8-3-5-10(12,6-4-8)7-16(11)14/h8H,2-7H2,1H3.
What are the key properties of ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate?
ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate has a molecular weight of 270.75 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 165452802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).