3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate

C12H23ClO5S — CID 175306069

IUPAC3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate
SMILESCCCCC(CCOC(=O)C(C)(C)C)OS(=O)(=O)Cl
InChIInChI=1S/C12H23ClO5S/c1-5-6-7-10(18-19(13,15)16)8-9-17-11(14)12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyDEIQLNSKZHRHKK-UHFFFAOYSA-N
MW314.83 g/mol
LogP3.02
Rot. Bonds8

About 3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate

3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate (PubChem CID 175306069) has the molecular formula C12H23ClO5S and a molecular weight of 314.83 g/mol. Its IUPAC name is 3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate
PubChem CID175306069
Molecular FormulaC12H23ClO5S
Molecular Weight314.83 g/mol
Exact Mass314.10
IUPAC Name3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate
SMILESCCCCC(CCOC(=O)C(C)(C)C)OS(=O)(=O)Cl
InChIInChI=1S/C12H23ClO5S/c1-5-6-7-10(18-19(13,15)16)8-9-17-11(14)12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyDEIQLNSKZHRHKK-UHFFFAOYSA-N
XLogP3.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

heptadecyl 2,2-dimethylpropanoate
CID 568514
3-chlorobutyl 2,2-dimethylpropanoate
CID 11672837
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
1-hydroxypentyl 2,2-dimethylpropanoate
CID 141093602
2-(2-butoxyethoxy)ethyl 2,2-dimethylpropanoate
CID 88970613
2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053
2-(butylamino)ethyl 2,2-dimethylpropanoate
CID 82532408
3-methylbutyl acetate;propyl 2,2-dimethylpropanoate
CID 174975748
butyl 2-butylhexanoate;stannane
CID 172996715
chlorosulfonylmethyl 2,2-dimethylpropanoate
CID 135151279
icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate
CID 157301449
1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699187

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate?
The IUPAC name of 3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate (CID 175306069) is 3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate is CCCCC(CCOC(=O)C(C)(C)C)OS(=O)(=O)Cl.
What is the InChIKey of 3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate?
The InChIKey is DEIQLNSKZHRHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO5S/c1-5-6-7-10(18-19(13,15)16)8-9-17-11(14)12(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of 3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate?
3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate has a molecular weight of 314.83 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyloxyheptyl 2,2-dimethylpropanoate is sourced from PubChem (CID 175306069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).