3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride

C12H18FNO4S2 — CID 114958246

IUPAC3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride
SMILESCCC(C)C(C)NS(=O)(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C12H18FNO4S2/c1-4-9(2)10(3)14-20(17,18)12-7-5-6-11(8-12)19(13,15)16/h5-10,14H,4H2,1-3H3
InChIKeyPXKWSFBIQBEOHY-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.06
Rot. Bonds6

About 3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride

3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride (PubChem CID 114958246) has the molecular formula C12H18FNO4S2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride
PubChem CID114958246
Molecular FormulaC12H18FNO4S2
Molecular Weight323.41 g/mol
Exact Mass323.07
IUPAC Name3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride
SMILESCCC(C)C(C)NS(=O)(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C12H18FNO4S2/c1-4-9(2)10(3)14-20(17,18)12-7-5-6-11(8-12)19(13,15)16/h5-10,14H,4H2,1-3H3
InChIKeyPXKWSFBIQBEOHY-UHFFFAOYSA-N
XLogP2.06
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54950145
4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 113242574
3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466225
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466672
3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride
CID 114958375
4-hydroxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54955559
4-chloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 87610028
2-chloro-N-(3-methylpentan-2-yl)pyridine-4-sulfonamide
CID 54950253
3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride
CID 114958447
2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395216
4-acetyl-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61395312
3-(pentan-3-ylsulfamoyl)benzenesulfonyl chloride
CID 43108680

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride?
The IUPAC name of 3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride (CID 114958246) is 3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride.
What is the SMILES notation for 3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride?
The canonical SMILES for 3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride is CCC(C)C(C)NS(=O)(=O)c1cccc(S(=O)(=O)F)c1.
What is the InChIKey of 3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride?
The InChIKey is PXKWSFBIQBEOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S2/c1-4-9(2)10(3)14-20(17,18)12-7-5-6-11(8-12)19(13,15)16/h5-10,14H,4H2,1-3H3.
What are the key properties of 3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride?
3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride has a molecular weight of 323.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride is sourced from PubChem (CID 114958246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).