4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride

C8H6ClNO5S — CID 171013609

IUPAC4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride
SMILESCc1cc(C=O)cc([N+](=O)[O-])c1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClNO5S/c1-5-2-6(4-11)3-7(10(12)13)8(5)16(9,14)15/h2-4H,1H3
InChIKeyNENYROJVBDPFDU-UHFFFAOYSA-N
MW263.66 g/mol
LogP1.64
Rot. Bonds3

About 4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride

4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride (PubChem CID 171013609) has the molecular formula C8H6ClNO5S and a molecular weight of 263.66 g/mol. Its IUPAC name is 4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride
PubChem CID171013609
Molecular FormulaC8H6ClNO5S
Molecular Weight263.66 g/mol
Exact Mass262.97
IUPAC Name4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride
SMILESCc1cc(C=O)cc([N+](=O)[O-])c1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClNO5S/c1-5-2-6(4-11)3-7(10(12)13)8(5)16(9,14)15/h2-4H,1H3
InChIKeyNENYROJVBDPFDU-UHFFFAOYSA-N
XLogP1.64
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.66
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride
CID 171027755
6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 172969877
(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride
CID 43532195
2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid
CID 171014462
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride
CID 131469701
3-formyl-2,4,6-trimethylbenzenesulfonyl chloride
CID 122216719
2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride
CID 131531177
5-methyl-4-nitropyridine-2-sulfonyl chloride
CID 83271751
4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
CID 28951798
4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde
CID 62121798
4-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969697

Frequently Asked Questions

What is the IUPAC name of 4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride (CID 171013609) is 4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride is Cc1cc(C=O)cc([N+](=O)[O-])c1S(=O)(=O)Cl.
What is the InChIKey of 4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride?
The InChIKey is NENYROJVBDPFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO5S/c1-5-2-6(4-11)3-7(10(12)13)8(5)16(9,14)15/h2-4H,1H3.
What are the key properties of 4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride?
4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride has a molecular weight of 263.66 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 171013609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).