methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate

C22H21ClO6S — CID 102042534

IUPACmethyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@H](OC(=O)C(Cl)(c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H21ClO6S/c1-28-20(24)16-9-8-12-18(15-16)29-21(25)22(23,17-10-4-2-5-11-17)30(26,27)19-13-6-3-7-14-19/h2-8,10-14,16,18H,9,15H2,1H3/t16-,18+,22?/m1/s1
InChIKeyAEXVURPWDFKXDT-CKYAKLRSSA-N
MW448.92 g/mol
LogP3.60
Rot. Bonds6

About methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate

methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate (PubChem CID 102042534) has the molecular formula C22H21ClO6S and a molecular weight of 448.92 g/mol. Its IUPAC name is methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate
PubChem CID102042534
Molecular FormulaC22H21ClO6S
Molecular Weight448.92 g/mol
Exact Mass448.07
IUPAC Namemethyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@H](OC(=O)C(Cl)(c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H21ClO6S/c1-28-20(24)16-9-8-12-18(15-16)29-21(25)22(23,17-10-4-2-5-11-17)30(26,27)19-13-6-3-7-14-19/h2-8,10-14,16,18H,9,15H2,1H3/t16-,18+,22?/m1/s1
InChIKeyAEXVURPWDFKXDT-CKYAKLRSSA-N
XLogP3.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.92
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate (CID 102042534) is methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=C[C@H](OC(=O)C(Cl)(c2ccccc2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate?
The InChIKey is AEXVURPWDFKXDT-CKYAKLRSSA-N. The full InChI is InChI=1S/C22H21ClO6S/c1-28-20(24)16-9-8-12-18(15-16)29-21(25)22(23,17-10-4-2-5-11-17)30(26,27)19-13-6-3-7-14-19/h2-8,10-14,16,18H,9,15H2,1H3/t16-,18+,22?/m1/s1.
What are the key properties of methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate?
methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate has a molecular weight of 448.92 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102042534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).