[(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate

C24H26O4S — CID 101359427

IUPAC[(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCCCC[C@]2(C#Cc2ccccc2)CC=O)cc1
InChIInChI=1S/C24H26O4S/c1-20-11-13-22(14-12-20)29(26,27)28-23-10-6-3-7-16-24(23,18-19-25)17-15-21-8-4-2-5-9-21/h2,4-5,8-9,11-14,19,23H,3,6-7,10,16,18H2,1H3/t23-,24-/m0/s1
InChIKeyXAXBPPCDHFRFOU-ZEQRLZLVSA-N
MW410.54 g/mol
LogP4.66
Rot. Bonds5

About [(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate

[(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate (PubChem CID 101359427) has the molecular formula C24H26O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is [(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate
PubChem CID101359427
Molecular FormulaC24H26O4S
Molecular Weight410.54 g/mol
Exact Mass410.16
IUPAC Name[(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCCCC[C@]2(C#Cc2ccccc2)CC=O)cc1
InChIInChI=1S/C24H26O4S/c1-20-11-13-22(14-12-20)29(26,27)28-23-10-6-3-7-16-24(23,18-19-25)17-15-21-8-4-2-5-9-21/h2,4-5,8-9,11-14,19,23H,3,6-7,10,16,18H2,1H3/t23-,24-/m0/s1
InChIKeyXAXBPPCDHFRFOU-ZEQRLZLVSA-N
XLogP4.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate (CID 101359427) is [(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CCCCC[C@]2(C#Cc2ccccc2)CC=O)cc1.
What is the InChIKey of [(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate?
The InChIKey is XAXBPPCDHFRFOU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H26O4S/c1-20-11-13-22(14-12-20)29(26,27)28-23-10-6-3-7-16-24(23,18-19-25)17-15-21-8-4-2-5-9-21/h2,4-5,8-9,11-14,19,23H,3,6-7,10,16,18H2,1H3/t23-,24-/m0/s1.
What are the key properties of [(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate?
[(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate has a molecular weight of 410.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101359427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).