(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate

C21H14ClNO5S — CID 3311828

IUPAC(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
SMILESCC(=O)c1cccc(OC(=O)c2ccccc2Sc2c(Cl)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H14ClNO5S/c1-13(24)14-6-4-7-15(12-14)28-21(25)16-8-2-3-11-19(16)29-20-17(22)9-5-10-18(20)23(26)27/h2-12H,1H3
InChIKeyXXDVCKMHSPIDPR-UHFFFAOYSA-N
MW427.87 g/mol
LogP5.82
Rot. Bonds6

About (3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate

(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate (PubChem CID 3311828) has the molecular formula C21H14ClNO5S and a molecular weight of 427.87 g/mol. Its IUPAC name is (3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
PubChem CID3311828
Molecular FormulaC21H14ClNO5S
Molecular Weight427.87 g/mol
Exact Mass427.03
IUPAC Name(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
SMILESCC(=O)c1cccc(OC(=O)c2ccccc2Sc2c(Cl)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H14ClNO5S/c1-13(24)14-6-4-7-15(12-14)28-21(25)16-8-2-3-11-19(16)29-20-17(22)9-5-10-18(20)23(26)27/h2-12H,1H3
InChIKeyXXDVCKMHSPIDPR-UHFFFAOYSA-N
XLogP5.82
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.87
LogP ≤ 55.82
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 1281951
(3-acetylphenyl) 2-chloro-4-nitrobenzoate
CID 8840189
(3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 126185506
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764
[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 1280566
1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
CID 62910973
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
(3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate
CID 99784385
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
CID 6425684
phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate?
The IUPAC name of (3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate (CID 3311828) is (3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for (3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for (3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate is CC(=O)c1cccc(OC(=O)c2ccccc2Sc2c(Cl)cccc2[N+](=O)[O-])c1.
What is the InChIKey of (3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate?
The InChIKey is XXDVCKMHSPIDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO5S/c1-13(24)14-6-4-7-15(12-14)28-21(25)16-8-2-3-11-19(16)29-20-17(22)9-5-10-18(20)23(26)27/h2-12H,1H3.
What are the key properties of (3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate?
(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate has a molecular weight of 427.87 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 3311828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).