2,4-dimethoxy-3-nitrobenzenesulfonyl chloride

C8H8ClNO6S — CID 172968951

IUPAC2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO6S/c1-15-5-3-4-6(17(9,13)14)8(16-2)7(5)10(11)12/h3-4H,1-2H3
InChIKeyAPHAZYUMFJZAPW-UHFFFAOYSA-N
MW281.67 g/mol
LogP1.54
Rot. Bonds4

About 2,4-dimethoxy-3-nitrobenzenesulfonyl chloride

2,4-dimethoxy-3-nitrobenzenesulfonyl chloride (PubChem CID 172968951) has the molecular formula C8H8ClNO6S and a molecular weight of 281.67 g/mol. Its IUPAC name is 2,4-dimethoxy-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
PubChem CID172968951
Molecular FormulaC8H8ClNO6S
Molecular Weight281.67 g/mol
Exact Mass280.98
IUPAC Name2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO6S/c1-15-5-3-4-6(17(9,13)14)8(16-2)7(5)10(11)12/h3-4H,1-2H3
InChIKeyAPHAZYUMFJZAPW-UHFFFAOYSA-N
XLogP1.54
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 51.54
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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Related Compounds

4-fluoro-2-methoxy-3-nitrobenzenesulfonyl chloride
CID 131271024
2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172968862
4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
CID 172969626
2-fluoro-3,4-dimethoxybenzenesulfonyl chloride
CID 84708317
6-methoxy-5-nitro-2H-isoquinolin-1-one
CID 141222598
2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969157
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
methyl 3,6-dimethoxy-2-nitrobenzenesulfonate
CID 88690638
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
CID 15541442
4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969662
2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969124
4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969613

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2,4-dimethoxy-3-nitrobenzenesulfonyl chloride (CID 172968951) is 2,4-dimethoxy-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2,4-dimethoxy-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2,4-dimethoxy-3-nitrobenzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)c(OC)c1[N+](=O)[O-].
What is the InChIKey of 2,4-dimethoxy-3-nitrobenzenesulfonyl chloride?
The InChIKey is APHAZYUMFJZAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO6S/c1-15-5-3-4-6(17(9,13)14)8(16-2)7(5)10(11)12/h3-4H,1-2H3.
What are the key properties of 2,4-dimethoxy-3-nitrobenzenesulfonyl chloride?
2,4-dimethoxy-3-nitrobenzenesulfonyl chloride has a molecular weight of 281.67 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172968951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).