(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride

C11H12Cl2O4S — CID 117495919

IUPAC(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
SMILESCC(C)c1c(CS(=O)(=O)Cl)c(Cl)cc2c1OCO2
InChIInChI=1S/C11H12Cl2O4S/c1-6(2)10-7(4-18(13,14)15)8(12)3-9-11(10)17-5-16-9/h3,6H,4-5H2,1-2H3
InChIKeyRZUFMWUVKNSUSE-UHFFFAOYSA-N
MW311.19 g/mol
LogP3.26
Rot. Bonds3

About (6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride

(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride (PubChem CID 117495919) has the molecular formula C11H12Cl2O4S and a molecular weight of 311.19 g/mol. Its IUPAC name is (6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride.

Molecular Properties

Compound Name(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
PubChem CID117495919
Molecular FormulaC11H12Cl2O4S
Molecular Weight311.19 g/mol
Exact Mass309.98
IUPAC Name(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
SMILESCC(C)c1c(CS(=O)(=O)Cl)c(Cl)cc2c1OCO2
InChIInChI=1S/C11H12Cl2O4S/c1-6(2)10-7(4-18(13,14)15)8(12)3-9-11(10)17-5-16-9/h3,6H,4-5H2,1-2H3
InChIKeyRZUFMWUVKNSUSE-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478459
6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile
CID 117320980
1-(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389985
(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478452
1-[(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117452712
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride
CID 117475244
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117429999
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
CID 84668516
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride
CID 117478457

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride?
The IUPAC name of (6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride (CID 117495919) is (6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride.
What is the SMILES notation for (6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride?
The canonical SMILES for (6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride is CC(C)c1c(CS(=O)(=O)Cl)c(Cl)cc2c1OCO2.
What is the InChIKey of (6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride?
The InChIKey is RZUFMWUVKNSUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O4S/c1-6(2)10-7(4-18(13,14)15)8(12)3-9-11(10)17-5-16-9/h3,6H,4-5H2,1-2H3.
What are the key properties of (6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride?
(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride has a molecular weight of 311.19 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride is sourced from PubChem (CID 117495919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).