(3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride

C7H13ClO4S — CID 146050056

IUPAC(3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride
SMILESCC1(C)OCCOC1CS(=O)(=O)Cl
InChIInChI=1S/C7H13ClO4S/c1-7(2)6(5-13(8,9)10)11-3-4-12-7/h6H,3-5H2,1-2H3
InChIKeyIOZAAAGPAVCHCL-UHFFFAOYSA-N
MW228.70 g/mol
LogP0.75
Rot. Bonds2

About (3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride

(3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride (PubChem CID 146050056) has the molecular formula C7H13ClO4S and a molecular weight of 228.70 g/mol. Its IUPAC name is (3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride.

Molecular Properties

Compound Name(3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride
PubChem CID146050056
Molecular FormulaC7H13ClO4S
Molecular Weight228.70 g/mol
Exact Mass228.02
IUPAC Name(3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride
SMILESCC1(C)OCCOC1CS(=O)(=O)Cl
InChIInChI=1S/C7H13ClO4S/c1-7(2)6(5-13(8,9)10)11-3-4-12-7/h6H,3-5H2,1-2H3
InChIKeyIOZAAAGPAVCHCL-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-Dioxan-2-yl)ethane-1-sulfonyl chloride
CID 131424063
(2-Methyl-1,4-dioxan-2-yl)methanesulfonyl chloride
CID 137951713
(5,5-Dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride
CID 145874712
(6-Methyl-1,4-dioxan-2-yl)methanesulfonylchloride
CID 155970231
(2,6,6-Trimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride
CID 155970647
[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methanesulfonamide
CID 164634173
(2-Methyl-1,4-dioxan-2-yl)methanesulfonylfluoride
CID 138987467
(6-Ethyl-6-methyl-1,4-dioxan-2-yl)methanesulfonyl fluoride
CID 165509115
[6-(Difluoromethyl)-6-methyl-1,4-dioxan-2-yl]methanesulfonyl chloride
CID 165596418
[6-Ethyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]methanesulfonyl chloride
CID 165596419
(2,5,5-Trimethyl-1,4-dioxan-2-yl)methanesulfonyl fluoride
CID 165752622
(6,6-Dimethyl-1,4-dioxan-2-yl)methanesulfonyl fluoride
CID 165868988

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride?
The IUPAC name of (3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride (CID 146050056) is (3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride.
What is the SMILES notation for (3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride?
The canonical SMILES for (3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride is CC1(C)OCCOC1CS(=O)(=O)Cl.
What is the InChIKey of (3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride?
The InChIKey is IOZAAAGPAVCHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO4S/c1-7(2)6(5-13(8,9)10)11-3-4-12-7/h6H,3-5H2,1-2H3.
What are the key properties of (3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride?
(3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride has a molecular weight of 228.70 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1,4-dioxan-2-yl)methanesulfonyl chloride is sourced from PubChem (CID 146050056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).