6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride

C8H6ClNO5S — CID 172969877

IUPAC6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCc1c([N+](=O)[O-])ccc(C=O)c1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClNO5S/c1-5-7(10(12)13)3-2-6(4-11)8(5)16(9,14)15/h2-4H,1H3
InChIKeyPCSJSDJPQNDODJ-UHFFFAOYSA-N
MW263.66 g/mol
LogP1.64
Rot. Bonds3

About 6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride

6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride (PubChem CID 172969877) has the molecular formula C8H6ClNO5S and a molecular weight of 263.66 g/mol. Its IUPAC name is 6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride
PubChem CID172969877
Molecular FormulaC8H6ClNO5S
Molecular Weight263.66 g/mol
Exact Mass262.97
IUPAC Name6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCc1c([N+](=O)[O-])ccc(C=O)c1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClNO5S/c1-5-7(10(12)13)3-2-6(4-11)8(5)16(9,14)15/h2-4H,1H3
InChIKeyPCSJSDJPQNDODJ-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

6-chloro-2-methyl-3-nitrobenzaldehyde
CID 130848770
6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969878
4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride
CID 171013609
2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride
CID 131469695
3-chloro-2-methyl-6-nitrobenzaldehyde
CID 130966517
3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700
2-chloro-3-methoxy-4-nitrobenzaldehyde
CID 86697803
2-chloro-6-methyl-3-nitrobenzaldehyde
CID 119014184
6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
CID 172969836
ethane;2-nitrobenzaldehyde
CID 91029364
2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
CID 171029859
6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride
CID 172969868

Frequently Asked Questions

What is the IUPAC name of 6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride (CID 172969877) is 6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride is Cc1c([N+](=O)[O-])ccc(C=O)c1S(=O)(=O)Cl.
What is the InChIKey of 6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is PCSJSDJPQNDODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO5S/c1-5-7(10(12)13)3-2-6(4-11)8(5)16(9,14)15/h2-4H,1H3.
What are the key properties of 6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride?
6-formyl-2-methyl-3-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 6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).