methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

C17H22O7S — CID 11474172

IUPACmethyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H22O7S/c1-11-4-6-16(7-5-11)25(20,21)24-15-9-13(17(19)22-3)8-14(10-15)23-12(2)18/h4-7,13-15H,8-10H2,1-3H3/t13-,14+,15-/m1/s1
InChIKeyIFCCNIGKFKRSOM-QLFBSQMISA-N
MW370.42 g/mol
LogP1.97
Rot. Bonds5

About methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 11474172) has the molecular formula C17H22O7S and a molecular weight of 370.42 g/mol. Its IUPAC name is methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID11474172
Molecular FormulaC17H22O7S
Molecular Weight370.42 g/mol
Exact Mass370.11
IUPAC Namemethyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H22O7S/c1-11-4-6-16(7-5-11)25(20,21)24-15-9-13(17(19)22-3)8-14(10-15)23-12(2)18/h4-7,13-15H,8-10H2,1-3H3/t13-,14+,15-/m1/s1
InChIKeyIFCCNIGKFKRSOM-QLFBSQMISA-N
XLogP1.97
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester, reaction products with p-toluenesulfonic acid
CID 91666488
Methyl (1R,3R,4S,5R)-3-(acetyloxy)-4-hydroxy-5-(((4-methylphenyl)sulfonyl)oxy)cyclohexanecarboxylate
CID 165340367
Methyl 10-(4-methylphenyl)sulfonyloxydecanoate
CID 12573343
Methyl (6s)-6-tosyloxymethyloctanoate
CID 14464506
Methyl (6r)-6-tosyloxymethyloctanoate
CID 14464507
2-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)ethyl 4-methylbenzenesulfonate
CID 117630932
2-(4,4-Dimethyl-5-oxotetrahydrofuran-2-yl)ethyl 4-methylbenzenesulfonate
CID 117631430
2-(1-Oxo-2-oxaspiro[4.5]decan-3-yl)ethyl 4-methylbenzenesulfonate
CID 117631642
3-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)propyl 4-methylbenzenesulfonate
CID 118947215
trans-(2-Acetoxycyclohexyl)methyl p-toluenesulfonate
CID 129803861
Ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 86762203
4-[[[4-(Trifluoromethyl)phenyl]sulfonyl]oxy]cyclohexaneacetic acid ethyl ester
CID 86762206

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 11474172) is methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is IFCCNIGKFKRSOM-QLFBSQMISA-N. The full InChI is InChI=1S/C17H22O7S/c1-11-4-6-16(7-5-11)25(20,21)24-15-9-13(17(19)22-3)8-14(10-15)23-12(2)18/h4-7,13-15H,8-10H2,1-3H3/t13-,14+,15-/m1/s1.
What are the key properties of methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 11474172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).