1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride

C11H10ClF3O4S — CID 122365586

IUPAC1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride
SMILESO=S(=O)(Cl)C(Cc1ccc2c(c1)OCO2)CC(F)(F)F
InChIInChI=1S/C11H10ClF3O4S/c12-20(16,17)8(5-11(13,14)15)3-7-1-2-9-10(4-7)19-6-18-9/h1-2,4,8H,3,5-6H2
InChIKeyNUHUOWJFSKQISI-UHFFFAOYSA-N
MW330.71 g/mol
LogP2.85
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride

1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride (PubChem CID 122365586) has the molecular formula C11H10ClF3O4S and a molecular weight of 330.71 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride
PubChem CID122365586
Molecular FormulaC11H10ClF3O4S
Molecular Weight330.71 g/mol
Exact Mass329.99
IUPAC Name1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride
SMILESO=S(=O)(Cl)C(Cc1ccc2c(c1)OCO2)CC(F)(F)F
InChIInChI=1S/C11H10ClF3O4S/c12-20(16,17)8(5-11(13,14)15)3-7-1-2-9-10(4-7)19-6-18-9/h1-2,4,8H,3,5-6H2
InChIKeyNUHUOWJFSKQISI-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.71
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride (CID 122365586) is 1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride is O=S(=O)(Cl)C(Cc1ccc2c(c1)OCO2)CC(F)(F)F.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride?
The InChIKey is NUHUOWJFSKQISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O4S/c12-20(16,17)8(5-11(13,14)15)3-7-1-2-9-10(4-7)19-6-18-9/h1-2,4,8H,3,5-6H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride?
1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride has a molecular weight of 330.71 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-2-sulfonyl chloride is sourced from PubChem (CID 122365586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).