(3-methoxycyclohexyl) methanesulfonate

C8H16O4S — CID 104819681

IUPAC(3-methoxycyclohexyl) methanesulfonate
SMILESCOC1CCCC(OS(C)(=O)=O)C1
InChIInChI=1S/C8H16O4S/c1-11-7-4-3-5-8(6-7)12-13(2,9)10/h7-8H,3-6H2,1-2H3
InChIKeyAOFSBDDDLDEJRU-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.92
Rot. Bonds3

About (3-methoxycyclohexyl) methanesulfonate

(3-methoxycyclohexyl) methanesulfonate (PubChem CID 104819681) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is (3-methoxycyclohexyl) methanesulfonate.

Molecular Properties

Compound Name(3-methoxycyclohexyl) methanesulfonate
PubChem CID104819681
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name(3-methoxycyclohexyl) methanesulfonate
SMILESCOC1CCCC(OS(C)(=O)=O)C1
InChIInChI=1S/C8H16O4S/c1-11-7-4-3-5-8(6-7)12-13(2,9)10/h7-8H,3-6H2,1-2H3
InChIKeyAOFSBDDDLDEJRU-UHFFFAOYSA-N
XLogP0.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-methoxycyclobutyl) methanesulfonate
CID 106822816
[(1S,3S)-3-hydroxycyclohexyl] methanesulfonate
CID 88644147
cis-(1S,3R)-1,3-dimethoxycyclopentane
CID 22214084
1-methoxy-3-(3-methoxycyclohexyl)cyclohexane
CID 140718848
piperidin-3-yl methanesulfonate
CID 121321387
trans-(1S,3S)-3-methoxycyclohexane-1-thiol
CID 146570954
cis-(1S,3R)-3-methoxycyclohexan-1-amine
CID 51381085
1-(chloromethoxy)-3-methoxycyclohexane
CID 79529091
(3-fluorocyclohexyl) methyl sulfate
CID 87155025
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
1-(3-chlorocyclobutyl)oxy-3-methoxycyclohexane
CID 66345792
1,3,5-trimethoxycyclohexane
CID 547415

Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclohexyl) methanesulfonate?
The IUPAC name of (3-methoxycyclohexyl) methanesulfonate (CID 104819681) is (3-methoxycyclohexyl) methanesulfonate.
What is the SMILES notation for (3-methoxycyclohexyl) methanesulfonate?
The canonical SMILES for (3-methoxycyclohexyl) methanesulfonate is COC1CCCC(OS(C)(=O)=O)C1.
What is the InChIKey of (3-methoxycyclohexyl) methanesulfonate?
The InChIKey is AOFSBDDDLDEJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-11-7-4-3-5-8(6-7)12-13(2,9)10/h7-8H,3-6H2,1-2H3.
What are the key properties of (3-methoxycyclohexyl) methanesulfonate?
(3-methoxycyclohexyl) methanesulfonate has a molecular weight of 208.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclohexyl) methanesulfonate is sourced from PubChem (CID 104819681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).