(2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate

C16H14ClNO6S — CID 8874110

IUPAC(2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClNO6S/c17-13-5-7-14(8-6-13)25(22,23)10-9-16(19)24-11-12-3-1-2-4-15(12)18(20)21/h1-8H,9-11H2
InChIKeyGEPJLQNYLMANPH-UHFFFAOYSA-N
MW383.81 g/mol
LogP3.16
Rot. Bonds7

About (2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate

(2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 8874110) has the molecular formula C16H14ClNO6S and a molecular weight of 383.81 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID8874110
Molecular FormulaC16H14ClNO6S
Molecular Weight383.81 g/mol
Exact Mass383.02
IUPAC Name(2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClNO6S/c17-13-5-7-14(8-6-13)25(22,23)10-9-16(19)24-11-12-3-1-2-4-15(12)18(20)21/h1-8H,9-11H2
InChIKeyGEPJLQNYLMANPH-UHFFFAOYSA-N
XLogP3.16
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 53.16
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

bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate
CID 68519057
(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 27313710
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
CID 91702744
3-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 2547725
(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848591
(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
CID 55316012

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of (2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate (CID 8874110) is (2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for (2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for (2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate is O=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is GEPJLQNYLMANPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6S/c17-13-5-7-14(8-6-13)25(22,23)10-9-16(19)24-11-12-3-1-2-4-15(12)18(20)21/h1-8H,9-11H2.
What are the key properties of (2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate?
(2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 383.81 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 8874110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).