4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride

C8H5ClN2O4S — CID 118799381

IUPAC4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C8H5ClN2O4S/c1-5-2-8(16(9,14)15)7(11(12)13)3-6(5)4-10/h2-3H,1H3
InChIKeySVSDIUSXQYPDSS-UHFFFAOYSA-N
MW260.66 g/mol
LogP1.70
Rot. Bonds2

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

4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride (PubChem CID 118799381) has the molecular formula C8H5ClN2O4S and a molecular weight of 260.66 g/mol. Its IUPAC name is 4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
PubChem CID118799381
Molecular FormulaC8H5ClN2O4S
Molecular Weight260.66 g/mol
Exact Mass259.97
IUPAC Name4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C8H5ClN2O4S/c1-5-2-8(16(9,14)15)7(11(12)13)3-6(5)4-10/h2-3H,1H3
InChIKeySVSDIUSXQYPDSS-UHFFFAOYSA-N
XLogP1.70
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.66
LogP ≤ 51.70
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'}

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Related Compounds

4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260
2-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130960866
2-chloro-5-cyano-4-nitrobenzenesulfonyl chloride
CID 131488602
4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
CID 118822210
4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride
CID 131393794
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502
2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride
CID 131531177
5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131485088
4-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969697
2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride
CID 131531171
5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 43118916

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride (CID 118799381) is 4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride?
The InChIKey is SVSDIUSXQYPDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O4S/c1-5-2-8(16(9,14)15)7(11(12)13)3-6(5)4-10/h2-3H,1H3.
What are the key properties of 4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride?
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride has a molecular weight of 260.66 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 118799381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).