2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene

C14H12ClNO6S — CID 632099

IUPAC2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene
SMILESCOc1ccc(OC)c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C14H12ClNO6S/c1-21-10-4-5-12(22-2)14(8-10)23(19,20)13-6-3-9(16(17)18)7-11(13)15/h3-8H,1-2H3
InChIKeyITJMUAKNSOAZGL-UHFFFAOYSA-N
MW357.77 g/mol
LogP3.10
Rot. Bonds5

About 2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene

2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene (PubChem CID 632099) has the molecular formula C14H12ClNO6S and a molecular weight of 357.77 g/mol. Its IUPAC name is 2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene
PubChem CID632099
Molecular FormulaC14H12ClNO6S
Molecular Weight357.77 g/mol
Exact Mass357.01
IUPAC Name2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene
SMILESCOc1ccc(OC)c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C14H12ClNO6S/c1-21-10-4-5-12(22-2)14(8-10)23(19,20)13-6-3-9(16(17)18)7-11(13)15/h3-8H,1-2H3
InChIKeyITJMUAKNSOAZGL-UHFFFAOYSA-N
XLogP3.10
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene?
The IUPAC name of 2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene (CID 632099) is 2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene is COc1ccc(OC)c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene?
The InChIKey is ITJMUAKNSOAZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO6S/c1-21-10-4-5-12(22-2)14(8-10)23(19,20)13-6-3-9(16(17)18)7-11(13)15/h3-8H,1-2H3.
What are the key properties of 2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene?
2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene has a molecular weight of 357.77 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,5-dimethoxyphenyl)sulfonyl-4-nitrobenzene is sourced from PubChem (CID 632099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).