ethyl 4-chlorosulfonylcyclohexane-1-carboxylate

C9H15ClO4S — CID 131266948

IUPACethyl 4-chlorosulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(S(=O)(=O)Cl)CC1
InChIInChI=1S/C9H15ClO4S/c1-2-14-9(11)7-3-5-8(6-4-7)15(10,12)13/h7-8H,2-6H2,1H3
InChIKeyNBAIVHJVVLSRDD-UHFFFAOYSA-N
MW254.73 g/mol
LogP1.68
Rot. Bonds3

About ethyl 4-chlorosulfonylcyclohexane-1-carboxylate

ethyl 4-chlorosulfonylcyclohexane-1-carboxylate (PubChem CID 131266948) has the molecular formula C9H15ClO4S and a molecular weight of 254.73 g/mol. Its IUPAC name is ethyl 4-chlorosulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-chlorosulfonylcyclohexane-1-carboxylate
PubChem CID131266948
Molecular FormulaC9H15ClO4S
Molecular Weight254.73 g/mol
Exact Mass254.04
IUPAC Nameethyl 4-chlorosulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(S(=O)(=O)Cl)CC1
InChIInChI=1S/C9H15ClO4S/c1-2-14-9(11)7-3-5-8(6-4-7)15(10,12)13/h7-8H,2-6H2,1H3
InChIKeyNBAIVHJVVLSRDD-UHFFFAOYSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.73
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chlorosulfonylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-chlorosulfonylcyclohexane-1-carboxylate (CID 131266948) is ethyl 4-chlorosulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-chlorosulfonylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-chlorosulfonylcyclohexane-1-carboxylate is CCOC(=O)C1CCC(S(=O)(=O)Cl)CC1.
What is the InChIKey of ethyl 4-chlorosulfonylcyclohexane-1-carboxylate?
The InChIKey is NBAIVHJVVLSRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO4S/c1-2-14-9(11)7-3-5-8(6-4-7)15(10,12)13/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 4-chlorosulfonylcyclohexane-1-carboxylate?
ethyl 4-chlorosulfonylcyclohexane-1-carboxylate has a molecular weight of 254.73 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chlorosulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 131266948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).