6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride

C8H3ClF3NO6S — CID 172969878

IUPAC6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=Cc1ccc([N+](=O)[O-])c(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H3ClF3NO6S/c9-20(17,18)7-4(3-14)1-2-5(13(15)16)6(7)19-8(10,11)12/h1-3H
InChIKeyPYZUURFBUYAGDY-UHFFFAOYSA-N
MW333.63 g/mol
LogP2.23
Rot. Bonds4

About 6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride

6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 172969878) has the molecular formula C8H3ClF3NO6S and a molecular weight of 333.63 g/mol. Its IUPAC name is 6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID172969878
Molecular FormulaC8H3ClF3NO6S
Molecular Weight333.63 g/mol
Exact Mass332.93
IUPAC Name6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=Cc1ccc([N+](=O)[O-])c(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H3ClF3NO6S/c9-20(17,18)7-4(3-14)1-2-5(13(15)16)6(7)19-8(10,11)12/h1-3H
InChIKeyPYZUURFBUYAGDY-UHFFFAOYSA-N
XLogP2.23
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.63
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969823
6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 172969877
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
CID 172969219
2-chloro-3-methoxy-4-nitrobenzaldehyde
CID 86697803
4-methyl-5-nitro-2-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134671215
4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969613
3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969283
6-methoxy-3-nitro-2-(trifluoromethyl)benzenesulfonyl chloride
CID 172969886
2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172968884
2-iodo-5-nitro-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134666765

Frequently Asked Questions

What is the IUPAC name of 6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride (CID 172969878) is 6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride is O=Cc1ccc([N+](=O)[O-])c(OC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is PYZUURFBUYAGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO6S/c9-20(17,18)7-4(3-14)1-2-5(13(15)16)6(7)19-8(10,11)12/h1-3H.
What are the key properties of 6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 333.63 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 172969878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).