4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride

C8H5ClN2O5S — CID 131393794

IUPAC4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride
SMILESCOc1cc(C#N)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClN2O5S/c1-16-7-2-5(4-10)6(11(12)13)3-8(7)17(9,14)15/h2-3H,1H3
InChIKeyBGTWWJXNBDGHOX-UHFFFAOYSA-N
MW276.66 g/mol
LogP1.40
Rot. Bonds3

About 4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride

4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride (PubChem CID 131393794) has the molecular formula C8H5ClN2O5S and a molecular weight of 276.66 g/mol. Its IUPAC name is 4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride
PubChem CID131393794
Molecular FormulaC8H5ClN2O5S
Molecular Weight276.66 g/mol
Exact Mass275.96
IUPAC Name4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride
SMILESCOc1cc(C#N)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClN2O5S/c1-16-7-2-5(4-10)6(11(12)13)3-8(7)17(9,14)15/h2-3H,1H3
InChIKeyBGTWWJXNBDGHOX-UHFFFAOYSA-N
XLogP1.40
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.66
LogP ≤ 51.40
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'}

Analyze 4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride
CID 118828012
4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
CID 118822210
2-chloro-5-cyano-4-nitrobenzenesulfonyl chloride
CID 131488602
4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
CID 118845593
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381
4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118839290
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
5-(bromomethyl)-4-methoxy-2-nitrobenzonitrile
CID 171020793
4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910295
5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride
CID 158801953
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride (CID 131393794) is 4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride is COc1cc(C#N)c([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride?
The InChIKey is BGTWWJXNBDGHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O5S/c1-16-7-2-5(4-10)6(11(12)13)3-8(7)17(9,14)15/h2-3H,1H3.
What are the key properties of 4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride?
4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride has a molecular weight of 276.66 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131393794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).