[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride

C11H12ClFO4S — CID 117475244

IUPAC[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride
SMILESCC(C)(F)c1cc(CS(=O)(=O)Cl)c2c(c1)OCO2
InChIInChI=1S/C11H12ClFO4S/c1-11(2,13)8-3-7(5-18(12,14)15)10-9(4-8)16-6-17-10/h3-4H,5-6H2,1-2H3
InChIKeyCLQJNBVMJRFSAF-UHFFFAOYSA-N
MW294.73 g/mol
LogP2.69
Rot. Bonds3

About [6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride

[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride (PubChem CID 117475244) has the molecular formula C11H12ClFO4S and a molecular weight of 294.73 g/mol. Its IUPAC name is [6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride
PubChem CID117475244
Molecular FormulaC11H12ClFO4S
Molecular Weight294.73 g/mol
Exact Mass294.01
IUPAC Name[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride
SMILESCC(C)(F)c1cc(CS(=O)(=O)Cl)c2c(c1)OCO2
InChIInChI=1S/C11H12ClFO4S/c1-11(2,13)8-3-7(5-18(12,14)15)10-9(4-8)16-6-17-10/h3-4H,5-6H2,1-2H3
InChIKeyCLQJNBVMJRFSAF-UHFFFAOYSA-N
XLogP2.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]methanesulfonyl chloride
CID 117462268
(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478459
3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117383689
1-[[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]cyclopropan-1-amine
CID 117417390
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine
CID 117391054
(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117495919
[5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine
CID 117474987
(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478452
3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride
CID 57221879
[4-(2-fluoropropan-2-yl)phenyl]methanesulfonyl chloride
CID 117380123
1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117327780
6-(fluoromethyl)-1,3-benzodioxole-4-sulfonyl chloride
CID 84707691

Frequently Asked Questions

What is the IUPAC name of [6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride?
The IUPAC name of [6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride (CID 117475244) is [6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride.
What is the SMILES notation for [6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride?
The canonical SMILES for [6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride is CC(C)(F)c1cc(CS(=O)(=O)Cl)c2c(c1)OCO2.
What is the InChIKey of [6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride?
The InChIKey is CLQJNBVMJRFSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO4S/c1-11(2,13)8-3-7(5-18(12,14)15)10-9(4-8)16-6-17-10/h3-4H,5-6H2,1-2H3.
What are the key properties of [6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride?
[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride has a molecular weight of 294.73 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride is sourced from PubChem (CID 117475244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).