(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate

C14H12ClNO5S — CID 35298150

IUPAC(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
SMILESCc1ccc(Cl)c(OS(=O)(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C14H12ClNO5S/c1-9-6-7-11(15)13(8-9)21-22(19,20)14-5-3-4-12(10(14)2)16(17)18/h3-8H,1-2H3
InChIKeyRSNMBJIFUOOSLO-UHFFFAOYSA-N
MW341.77 g/mol
LogP3.63
Rot. Bonds4

About (2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate

(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate (PubChem CID 35298150) has the molecular formula C14H12ClNO5S and a molecular weight of 341.77 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
PubChem CID35298150
Molecular FormulaC14H12ClNO5S
Molecular Weight341.77 g/mol
Exact Mass341.01
IUPAC Name(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
SMILESCc1ccc(Cl)c(OS(=O)(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C14H12ClNO5S/c1-9-6-7-11(15)13(8-9)21-22(19,20)14-5-3-4-12(10(14)2)16(17)18/h3-8H,1-2H3
InChIKeyRSNMBJIFUOOSLO-UHFFFAOYSA-N
XLogP3.63
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35293704
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473
(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35290770
[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35320360
(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35296433
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35300425
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene
CID 133451233
(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
CID 26531629
1-chloro-2-methyl-3-nitrobenzene
CID 6740
(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 27664128

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate?
The IUPAC name of (2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate (CID 35298150) is (2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for (2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate is Cc1ccc(Cl)c(OS(=O)(=O)c2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate?
The InChIKey is RSNMBJIFUOOSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO5S/c1-9-6-7-11(15)13(8-9)21-22(19,20)14-5-3-4-12(10(14)2)16(17)18/h3-8H,1-2H3.
What are the key properties of (2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate?
(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate has a molecular weight of 341.77 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 35298150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).