ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate

C13H25ClO4SSi — CID 175004346

IUPACethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(S(=O)(=O)Cl)CC1[Si](C)(C)C
InChIInChI=1S/C13H25ClO4SSi/c1-6-18-12(15)13(2)8-7-10(19(14,16)17)9-11(13)20(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyVYAXHSKKQVDDMP-UHFFFAOYSA-N
MW340.95 g/mol
LogP3.39
Rot. Bonds4

About ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate

ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate (PubChem CID 175004346) has the molecular formula C13H25ClO4SSi and a molecular weight of 340.95 g/mol. Its IUPAC name is ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate
PubChem CID175004346
Molecular FormulaC13H25ClO4SSi
Molecular Weight340.95 g/mol
Exact Mass340.09
IUPAC Nameethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(S(=O)(=O)Cl)CC1[Si](C)(C)C
InChIInChI=1S/C13H25ClO4SSi/c1-6-18-12(15)13(2)8-7-10(19(14,16)17)9-11(13)20(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyVYAXHSKKQVDDMP-UHFFFAOYSA-N
XLogP3.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.95
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate
CID 175006753
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ethyl 8-hydroxy-7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
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trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate
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ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate
CID 131065382
ethyl 4-amino-3-methyloxolane-3-carboxylate
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ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
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CID 146442008

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate (CID 175004346) is ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(S(=O)(=O)Cl)CC1[Si](C)(C)C.
What is the InChIKey of ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate?
The InChIKey is VYAXHSKKQVDDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClO4SSi/c1-6-18-12(15)13(2)8-7-10(19(14,16)17)9-11(13)20(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate?
ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate has a molecular weight of 340.95 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate is sourced from PubChem (CID 175004346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).