(4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate

C18H19NO6S — CID 55687868

IUPAC(4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO6S/c20-18(25-13-16-8-10-17(11-9-16)19(21)22)14-26(23,24)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2
InChIKeyXWKJUHZFCGVYNX-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.69
Rot. Bonds9

About (4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate

(4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate (PubChem CID 55687868) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate
PubChem CID55687868
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name(4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO6S/c20-18(25-13-16-8-10-17(11-9-16)19(21)22)14-26(23,24)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2
InChIKeyXWKJUHZFCGVYNX-UHFFFAOYSA-N
XLogP2.69
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.69
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

benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
CID 67910678
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
benzyl 4-phenylbutanoate
CID 11961623
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961661
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate (CID 55687868) is (4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate is O=C(CS(=O)(=O)CCCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate?
The InChIKey is XWKJUHZFCGVYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c20-18(25-13-16-8-10-17(11-9-16)19(21)22)14-26(23,24)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2.
What are the key properties of (4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate?
(4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate has a molecular weight of 377.42 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate is sourced from PubChem (CID 55687868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).