(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate

C13H9Cl2NO5S — CID 35293704

IUPAC(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2NO5S/c1-8-12(16(17)18)3-2-4-13(8)22(19,20)21-9-5-6-10(14)11(15)7-9/h2-7H,1H3
InChIKeyJXZRILWDVDMKDS-UHFFFAOYSA-N
MW362.19 g/mol
LogP3.98
Rot. Bonds4

About (3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate

(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate (PubChem CID 35293704) has the molecular formula C13H9Cl2NO5S and a molecular weight of 362.19 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
PubChem CID35293704
Molecular FormulaC13H9Cl2NO5S
Molecular Weight362.19 g/mol
Exact Mass360.96
IUPAC Name(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2NO5S/c1-8-12(16(17)18)3-2-4-13(8)22(19,20)21-9-5-6-10(14)11(15)7-9/h2-7H,1H3
InChIKeyJXZRILWDVDMKDS-UHFFFAOYSA-N
XLogP3.98
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 53.98
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

(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35298150
(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35296433
(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35290770
[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35320360
(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
CID 4796433
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate
CID 110504409
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
CID 15585522
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35300425
2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate
CID 46799810

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate?
The IUPAC name of (3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate (CID 35293704) is (3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for (3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for (3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate?
The InChIKey is JXZRILWDVDMKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO5S/c1-8-12(16(17)18)3-2-4-13(8)22(19,20)21-9-5-6-10(14)11(15)7-9/h2-7H,1H3.
What are the key properties of (3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate?
(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate has a molecular weight of 362.19 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 35293704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).