3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride

C9H8ClF2NO5S — CID 81106047

IUPAC3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(F)c(OCCCF)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H8ClF2NO5S/c10-19(16,17)8-5-6(13(14)15)4-7(12)9(8)18-3-1-2-11/h4-5H,1-3H2
InChIKeyIVVDTADNRLATTJ-UHFFFAOYSA-N
MW315.68 g/mol
LogP2.40
Rot. Bonds6

About 3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride

3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride (PubChem CID 81106047) has the molecular formula C9H8ClF2NO5S and a molecular weight of 315.68 g/mol. Its IUPAC name is 3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride
PubChem CID81106047
Molecular FormulaC9H8ClF2NO5S
Molecular Weight315.68 g/mol
Exact Mass314.98
IUPAC Name3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(F)c(OCCCF)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H8ClF2NO5S/c10-19(16,17)8-5-6(13(14)15)4-7(12)9(8)18-3-1-2-11/h4-5H,1-3H2
InChIKeyIVVDTADNRLATTJ-UHFFFAOYSA-N
XLogP2.40
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157
3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805777
2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82927294
3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969400
2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82914092
2-(4-methoxybutoxy)-3-methyl-5-nitrobenzenesulfonyl chloride
CID 104647318
2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969014
2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide
CID 61481383
3-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288
3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide
CID 114473027
3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805812
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride (CID 81106047) is 3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(F)c(OCCCF)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride?
The InChIKey is IVVDTADNRLATTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO5S/c10-19(16,17)8-5-6(13(14)15)4-7(12)9(8)18-3-1-2-11/h4-5H,1-3H2.
What are the key properties of 3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride?
3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride has a molecular weight of 315.68 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 81106047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).