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

C20H13ClN2O6S — CID 126185506

IUPAC(3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H13ClN2O6S/c21-16-8-4-9-17(23(27)28)19(16)30-18-10-2-1-7-15(18)20(24)29-12-13-5-3-6-14(11-13)22(25)26/h1-11H,12H2
InChIKeyQPLPYMMOBXLZLH-UHFFFAOYSA-N
MW444.85 g/mol
LogP5.66
Rot. Bonds7

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

(3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate (PubChem CID 126185506) has the molecular formula C20H13ClN2O6S and a molecular weight of 444.85 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
PubChem CID126185506
Molecular FormulaC20H13ClN2O6S
Molecular Weight444.85 g/mol
Exact Mass444.02
IUPAC Name(3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H13ClN2O6S/c21-16-8-4-9-17(23(27)28)19(16)30-18-10-2-1-7-15(18)20(24)29-12-13-5-3-6-14(11-13)22(25)26/h1-11H,12H2
InChIKeyQPLPYMMOBXLZLH-UHFFFAOYSA-N
XLogP5.66
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.85
LogP ≤ 55.66
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'}

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 1281951
(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 3311828
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate
CID 126182739
(3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126187834
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate
CID 4100217
2-benzylsulfanyl-1-chloro-3-nitrobenzene
CID 15340168
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate
CID 1310126

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate?
The IUPAC name of (3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate (CID 126185506) is (3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for (3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate is O=C(OCc1cccc([N+](=O)[O-])c1)c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of (3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate?
The InChIKey is QPLPYMMOBXLZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O6S/c21-16-8-4-9-17(23(27)28)19(16)30-18-10-2-1-7-15(18)20(24)29-12-13-5-3-6-14(11-13)22(25)26/h1-11H,12H2.
What are the key properties of (3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate?
(3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate has a molecular weight of 444.85 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 126185506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).