(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate

C15H12ClNO6S — CID 41423522

IUPAC(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C15H12ClNO6S/c1-24(21,22)14-8-11(4-7-13(14)16)15(18)23-9-10-2-5-12(6-3-10)17(19)20/h2-8H,9H2,1H3
InChIKeyPGPLSKOEQQLFAG-UHFFFAOYSA-N
MW369.78 g/mol
LogP3.01
Rot. Bonds5

About (4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate

(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate (PubChem CID 41423522) has the molecular formula C15H12ClNO6S and a molecular weight of 369.78 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
PubChem CID41423522
Molecular FormulaC15H12ClNO6S
Molecular Weight369.78 g/mol
Exact Mass369.01
IUPAC Name(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C15H12ClNO6S/c1-24(21,22)14-8-11(4-7-13(14)16)15(18)23-9-10-2-5-12(6-3-10)17(19)20/h2-8H,9H2,1H3
InChIKeyPGPLSKOEQQLFAG-UHFFFAOYSA-N
XLogP3.01
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 53.01
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

(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7273528
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2706700
(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate
CID 2682456
(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 3281327
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
CID 2365158
(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2383767
(5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate
CID 27529077

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate (CID 41423522) is (4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate is CS(=O)(=O)c1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)ccc1Cl.
What is the InChIKey of (4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is PGPLSKOEQQLFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO6S/c1-24(21,22)14-8-11(4-7-13(14)16)15(18)23-9-10-2-5-12(6-3-10)17(19)20/h2-8H,9H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate?
(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 369.78 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 41423522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).