(4-methylidenecyclohexyl) methanesulfonate

C8H14O3S — CID 91440659

IUPAC(4-methylidenecyclohexyl) methanesulfonate
SMILESC=C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C8H14O3S/c1-7-3-5-8(6-4-7)11-12(2,9)10/h8H,1,3-6H2,2H3
InChIKeyAPHXJLBJGCQMQL-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.46
Rot. Bonds2

About (4-methylidenecyclohexyl) methanesulfonate

(4-methylidenecyclohexyl) methanesulfonate (PubChem CID 91440659) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (4-methylidenecyclohexyl) methanesulfonate.

Molecular Properties

Compound Name(4-methylidenecyclohexyl) methanesulfonate
PubChem CID91440659
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(4-methylidenecyclohexyl) methanesulfonate
SMILESC=C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C8H14O3S/c1-7-3-5-8(6-4-7)11-12(2,9)10/h8H,1,3-6H2,2H3
InChIKeyAPHXJLBJGCQMQL-UHFFFAOYSA-N
XLogP1.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-Methylidenecyclohexyl) trifluoromethanesulfonate
CID 91588814
2-Methylhept-1-en-3-yl methanesulfonate
CID 21392196
1-Methylidene-4-(methylsulfinylmethoxy)cyclohexane
CID 90692399
1-Methylidene-4-(methylsulfonylmethoxy)cyclohexane
CID 90932789
2-Methylidenehexyl methanesulfonate
CID 15938812
(4-Propan-2-ylidenecyclohexyl) methanesulfonate
CID 101694892

Frequently Asked Questions

What is the IUPAC name of (4-methylidenecyclohexyl) methanesulfonate?
The IUPAC name of (4-methylidenecyclohexyl) methanesulfonate (CID 91440659) is (4-methylidenecyclohexyl) methanesulfonate.
What is the SMILES notation for (4-methylidenecyclohexyl) methanesulfonate?
The canonical SMILES for (4-methylidenecyclohexyl) methanesulfonate is C=C1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of (4-methylidenecyclohexyl) methanesulfonate?
The InChIKey is APHXJLBJGCQMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-7-3-5-8(6-4-7)11-12(2,9)10/h8H,1,3-6H2,2H3.
What are the key properties of (4-methylidenecyclohexyl) methanesulfonate?
(4-methylidenecyclohexyl) methanesulfonate has a molecular weight of 190.26 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylidenecyclohexyl) methanesulfonate is sourced from PubChem (CID 91440659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).