2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane

C14H25BrO3S — CID 106493734

IUPAC2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane
SMILESO=S(=O)(CC1CCCO1)CC1(CBr)CCCCCC1
InChIInChI=1S/C14H25BrO3S/c15-11-14(7-3-1-2-4-8-14)12-19(16,17)10-13-6-5-9-18-13/h13H,1-12H2
InChIKeyMMBGMLILYGSGHN-UHFFFAOYSA-N
MW353.32 g/mol
LogP3.32
Rot. Bonds5

About 2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane

2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane (PubChem CID 106493734) has the molecular formula C14H25BrO3S and a molecular weight of 353.32 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane
PubChem CID106493734
Molecular FormulaC14H25BrO3S
Molecular Weight353.32 g/mol
Exact Mass352.07
IUPAC Name2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane
SMILESO=S(=O)(CC1CCCO1)CC1(CBr)CCCCCC1
InChIInChI=1S/C14H25BrO3S/c15-11-14(7-3-1-2-4-8-14)12-19(16,17)10-13-6-5-9-18-13/h13H,1-12H2
InChIKeyMMBGMLILYGSGHN-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(Bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane
CID 65005411
4-[[1-(Bromomethyl)cycloheptyl]methylsulfonyl]oxane
CID 65005654
1-(Bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane
CID 65005703
3-[1-Bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453103
2-[[1-(Bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane
CID 106493704
2-[[1-(Bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane
CID 106493739
2-[[1-(Bromomethyl)cyclopentyl]methylsulfonylmethyl]oxolane
CID 106493742
2-[[2-(Bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane
CID 106493745
3-(Bromomethyl)-3-(2-tert-butylsulfonylethyl)-2-methyloxolane
CID 106734726
3-(Bromomethyl)-2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolane
CID 106734727
3-(Bromomethyl)-2-methyl-3-(2-propylsulfonylethyl)oxolane
CID 106734728
3-[[1-(Bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane
CID 107746831

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane?
The IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane (CID 106493734) is 2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane.
What is the SMILES notation for 2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane?
The canonical SMILES for 2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane is O=S(=O)(CC1CCCO1)CC1(CBr)CCCCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane?
The InChIKey is MMBGMLILYGSGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO3S/c15-11-14(7-3-1-2-4-8-14)12-19(16,17)10-13-6-5-9-18-13/h13H,1-12H2.
What are the key properties of 2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane?
2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane has a molecular weight of 353.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane is sourced from PubChem (CID 106493734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).