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

C17H22O7S — CID 10926757

IUPACmethyl (1R,3R,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-RBSFLKMASA-N
MW370.42 g/mol
LogP1.97
Rot. Bonds5

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

methyl (1R,3R,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 10926757) has the molecular formula C17H22O7S and a molecular weight of 370.42 g/mol. Its IUPAC name is methyl (1R,3R,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID10926757
Molecular FormulaC17H22O7S
Molecular Weight370.42 g/mol
Exact Mass370.11
IUPAC Namemethyl (1R,3R,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-RBSFLKMASA-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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3R,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 10926757) is methyl (1R,3R,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,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,3R,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is IFCCNIGKFKRSOM-RBSFLKMASA-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,3R,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
methyl (1R,3R,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,3R,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 10926757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).