(4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate

C18H19NO6S — CID 1300606

IUPAC(4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate
SMILESCCCS(=O)(=O)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO6S/c1-2-11-26(23,24)17-9-5-15(6-10-17)13-25-18(20)12-14-3-7-16(8-4-14)19(21)22/h3-10H,2,11-13H2,1H3
InChIKeyKDVHFMOFJBUGOJ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.06
Rot. Bonds8

About (4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate

(4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate (PubChem CID 1300606) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is (4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name(4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate
PubChem CID1300606
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name(4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate
SMILESCCCS(=O)(=O)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO6S/c1-2-11-26(23,24)17-9-5-15(6-10-17)13-25-18(20)12-14-3-7-16(8-4-14)19(21)22/h3-10H,2,11-13H2,1H3
InChIKeyKDVHFMOFJBUGOJ-UHFFFAOYSA-N
XLogP3.06
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methylsulfonyl-2-nitrophenyl)sulfinylacetic acid (phenylmethyl) ester
CID 1189521
Ethyl 2-(4-nitrophenyl)-1,1,4-trioxothiochromene-6-carboxylate
CID 44347600
2-Butylsulfonylethyl 4-nitrobenzoate
CID 44564525
Methyl 4-[(4-nitrophenyl)sulfonyl]benzoate
CID 3256609
(4-Nitrophenyl)methyl 3-(benzenesulfonyl)propanoate
CID 9452462
Methyl 2-{[(4-methylphenyl)sulfonyl]methyl}-3-nitrobenzenecarboxylate
CID 1473502
(4-Nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2410123
3-(4-Methanesulfonyl-phenyl)-6-(4-nitro-phenyl)-4-phenyl-pyran-2-one
CID 11190068
1-[2-Methoxy-2-(4-nitrophenyl)ethyl]sulfonyl-4-methylbenzene
CID 13873808
4-[(4-Methylphenyl)sulfonyl]-2-butyn-1-yl 4-nitrobenzoate
CID 2244013
(5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one
CID 71740089
(5Z)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one
CID 71740701

Frequently Asked Questions

What is the IUPAC name of (4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate?
The IUPAC name of (4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate (CID 1300606) is (4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate.
What is the SMILES notation for (4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate?
The canonical SMILES for (4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate is CCCS(=O)(=O)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate?
The InChIKey is KDVHFMOFJBUGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-2-11-26(23,24)17-9-5-15(6-10-17)13-25-18(20)12-14-3-7-16(8-4-14)19(21)22/h3-10H,2,11-13H2,1H3.
What are the key properties of (4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate?
(4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate has a molecular weight of 377.42 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylsulfonylphenyl)methyl 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 1300606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).