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

C12H15ClFNO5S — CID 82927294

IUPAC2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
SMILESCCC(CC)COc1c(F)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15ClFNO5S/c1-3-8(4-2)7-20-12-10(14)5-9(15(16)17)6-11(12)21(13,18)19/h5-6,8H,3-4,7H2,1-2H3
InChIKeyITXGIJTZAJOPSX-UHFFFAOYSA-N
MW339.77 g/mol
LogP3.48
Rot. Bonds7

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

2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride (PubChem CID 82927294) has the molecular formula C12H15ClFNO5S and a molecular weight of 339.77 g/mol. Its IUPAC name is 2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
PubChem CID82927294
Molecular FormulaC12H15ClFNO5S
Molecular Weight339.77 g/mol
Exact Mass339.03
IUPAC Name2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
SMILESCCC(CC)COc1c(F)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15ClFNO5S/c1-3-8(4-2)7-20-12-10(14)5-9(15(16)17)6-11(12)21(13,18)19/h5-6,8H,3-4,7H2,1-2H3
InChIKeyITXGIJTZAJOPSX-UHFFFAOYSA-N
XLogP3.48
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157
3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride
CID 81106047
3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805777
2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82914092
4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride
CID 82927491
3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969400
2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969014
3,5-difluoro-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915058
3-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288
3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 113369538
3-fluoro-2-(2-methylidenebutoxy)-5-nitrobenzenesulfonamide
CID 82915285
2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide
CID 61481383

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride (CID 82927294) is 2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride is CCC(CC)COc1c(F)cc([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride?
The InChIKey is ITXGIJTZAJOPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO5S/c1-3-8(4-2)7-20-12-10(14)5-9(15(16)17)6-11(12)21(13,18)19/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride?
2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride has a molecular weight of 339.77 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 82927294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).