(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate

C22H26N2O7S — CID 5261832

IUPAC(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)CS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N2O7S/c1-21(2,3)15-8-7-9-16(22(4,5)6)20(15)31-19(25)13-32(30)18-11-10-14(23(26)27)12-17(18)24(28)29/h7-12H,13H2,1-6H3
InChIKeyDDFADAYVNPFQNZ-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.81
Rot. Bonds6

About (2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate

(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate (PubChem CID 5261832) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is (2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate.

Molecular Properties

Compound Name(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate
PubChem CID5261832
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)CS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N2O7S/c1-21(2,3)15-8-7-9-16(22(4,5)6)20(15)31-19(25)13-32(30)18-11-10-14(23(26)27)12-17(18)24(28)29/h7-12H,13H2,1-6H3
InChIKeyDDFADAYVNPFQNZ-UHFFFAOYSA-N
XLogP4.81
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 5261830
2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 3549748
(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
CID 5261853
phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459
(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601095
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 21206312
2,4-dinitro-1-pentylsulfinylbenzene
CID 154197608
(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate
CID 11864022
(5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601097
2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene
CID 154146462
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate?
The IUPAC name of (2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate (CID 5261832) is (2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate.
What is the SMILES notation for (2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate?
The canonical SMILES for (2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate is CC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)CS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate?
The InChIKey is DDFADAYVNPFQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-21(2,3)15-8-7-9-16(22(4,5)6)20(15)31-19(25)13-32(30)18-11-10-14(23(26)27)12-17(18)24(28)29/h7-12H,13H2,1-6H3.
What are the key properties of (2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate?
(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate has a molecular weight of 462.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate is sourced from PubChem (CID 5261832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).