2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride

C12H15ClFNO4S — CID 82909611

IUPAC2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride
SMILESCCC(C)NC(=O)COc1ccc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15ClFNO4S/c1-3-8(2)15-12(16)7-19-10-5-4-9(14)6-11(10)20(13,17)18/h4-6,8H,3,7H2,1-2H3,(H,15,16)
InChIKeyXSPWWZCNPPHYPQ-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.05
Rot. Bonds6

About 2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride

2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride (PubChem CID 82909611) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is 2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride
PubChem CID82909611
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride
SMILESCCC(C)NC(=O)COc1ccc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15ClFNO4S/c1-3-8(2)15-12(16)7-19-10-5-4-9(14)6-11(10)20(13,17)18/h4-6,8H,3,7H2,1-2H3,(H,15,16)
InChIKeyXSPWWZCNPPHYPQ-UHFFFAOYSA-N
XLogP2.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride (CID 82909611) is 2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride is CCC(C)NC(=O)COc1ccc(F)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride?
The InChIKey is XSPWWZCNPPHYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-3-8(2)15-12(16)7-19-10-5-4-9(14)6-11(10)20(13,17)18/h4-6,8H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride?
2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride has a molecular weight of 323.77 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 82909611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).