ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate

C23H27NO8S2 — CID 24888969

IUPACethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](N)[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H27NO8S2/c1-4-30-23(25)17-13-20(31-33(26,27)18-9-5-15(2)6-10-18)22(24)21(14-17)32-34(28,29)19-11-7-16(3)8-12-19/h5-13,20-22H,4,14,24H2,1-3H3/t20-,21+,22-/m0/s1
InChIKeyBRULRLOKOXJHQJ-BDTNDASRSA-N
MW509.60 g/mol
LogP2.37
Rot. Bonds8

About ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate

ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate (PubChem CID 24888969) has the molecular formula C23H27NO8S2 and a molecular weight of 509.60 g/mol. Its IUPAC name is ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
PubChem CID24888969
Molecular FormulaC23H27NO8S2
Molecular Weight509.60 g/mol
Exact Mass509.12
IUPAC Nameethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](N)[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H27NO8S2/c1-4-30-23(25)17-13-20(31-33(26,27)18-9-5-15(2)6-10-18)22(24)21(14-17)32-34(28,29)19-11-7-16(3)8-12-19/h5-13,20-22H,4,14,24H2,1-3H3/t20-,21+,22-/m0/s1
InChIKeyBRULRLOKOXJHQJ-BDTNDASRSA-N
XLogP2.37
TPSA139.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate (CID 24888969) is ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](N)[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate?
The InChIKey is BRULRLOKOXJHQJ-BDTNDASRSA-N. The full InChI is InChI=1S/C23H27NO8S2/c1-4-30-23(25)17-13-20(31-33(26,27)18-9-5-15(2)6-10-18)22(24)21(14-17)32-34(28,29)19-11-7-16(3)8-12-19/h5-13,20-22H,4,14,24H2,1-3H3/t20-,21+,22-/m0/s1.
What are the key properties of ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate?
ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate is sourced from PubChem (CID 24888969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).