2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate

C22H34O7S — CID 102185160

IUPAC2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate
SMILESCOCCOCCOC(=O)c1ccccc1S(=O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C22H34O7S/c1-16(2)18-10-9-17(3)15-20(18)29-30(24,25)21-8-6-5-7-19(21)22(23)28-14-13-27-12-11-26-4/h5-8,16-18,20H,9-15H2,1-4H3/t17-,18+,20-/m0/s1
InChIKeyHGBQZILPMLXOEJ-NSHGMRRFSA-N
MW442.57 g/mol
LogP3.67
Rot. Bonds11

About 2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate

2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate (PubChem CID 102185160) has the molecular formula C22H34O7S and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate
PubChem CID102185160
Molecular FormulaC22H34O7S
Molecular Weight442.57 g/mol
Exact Mass442.20
IUPAC Name2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate
SMILESCOCCOCCOC(=O)c1ccccc1S(=O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C22H34O7S/c1-16(2)18-10-9-17(3)15-20(18)29-30(24,25)21-8-6-5-7-19(21)22(23)28-14-13-27-12-11-26-4/h5-8,16-18,20H,9-15H2,1-4H3/t17-,18+,20-/m0/s1
InChIKeyHGBQZILPMLXOEJ-NSHGMRRFSA-N
XLogP3.67
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate with MolForge

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Related Compounds

2-(2-methoxyethoxy)ethyl 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate
CID 11495943
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
CID 4004911
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
2-methoxyethyl 2-chlorosulfonylbenzoate
CID 11572692
(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
CID 586629
(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
CID 63446666
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate (CID 102185160) is 2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate is COCCOCCOC(=O)c1ccccc1S(=O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate?
The InChIKey is HGBQZILPMLXOEJ-NSHGMRRFSA-N. The full InChI is InChI=1S/C22H34O7S/c1-16(2)18-10-9-17(3)15-20(18)29-30(24,25)21-8-6-5-7-19(21)22(23)28-14-13-27-12-11-26-4/h5-8,16-18,20H,9-15H2,1-4H3/t17-,18+,20-/m0/s1.
What are the key properties of 2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate?
2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate has a molecular weight of 442.57 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate is sourced from PubChem (CID 102185160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).