(4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate

C23H29NO6S — CID 24980688

IUPAC(4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H29NO6S/c1-23(2,3)18-6-8-19(9-7-18)30-22(25)16-17-5-10-20(28-4)21(15-17)31(26,27)24-11-13-29-14-12-24/h5-10,15H,11-14,16H2,1-4H3
InChIKeySDOYTVFZLUEPSQ-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.16
Rot. Bonds6

About (4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate

(4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate (PubChem CID 24980688) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
PubChem CID24980688
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name(4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H29NO6S/c1-23(2,3)18-6-8-19(9-7-18)30-22(25)16-17-5-10-20(28-4)21(15-17)31(26,27)24-11-13-29-14-12-24/h5-10,15H,11-14,16H2,1-4H3
InChIKeySDOYTVFZLUEPSQ-UHFFFAOYSA-N
XLogP3.16
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The IUPAC name of (4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate (CID 24980688) is (4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate.
What is the SMILES notation for (4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The canonical SMILES for (4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The InChIKey is SDOYTVFZLUEPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-23(2,3)18-6-8-19(9-7-18)30-22(25)16-17-5-10-20(28-4)21(15-17)31(26,27)24-11-13-29-14-12-24/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of (4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
(4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate has a molecular weight of 447.55 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate is sourced from PubChem (CID 24980688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).