methyl (4-methoxycyclohexyl)methanesulfonate

C9H18O4S — CID 174996937

IUPACmethyl (4-methoxycyclohexyl)methanesulfonate
SMILESCOC1CCC(CS(=O)(=O)OC)CC1
InChIInChI=1S/C9H18O4S/c1-12-9-5-3-8(4-6-9)7-14(10,11)13-2/h8-9H,3-7H2,1-2H3
InChIKeySMFQWNHNGKKDKM-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.17
Rot. Bonds4

About methyl (4-methoxycyclohexyl)methanesulfonate

methyl (4-methoxycyclohexyl)methanesulfonate (PubChem CID 174996937) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is methyl (4-methoxycyclohexyl)methanesulfonate.

Molecular Properties

Compound Namemethyl (4-methoxycyclohexyl)methanesulfonate
PubChem CID174996937
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Namemethyl (4-methoxycyclohexyl)methanesulfonate
SMILESCOC1CCC(CS(=O)(=O)OC)CC1
InChIInChI=1S/C9H18O4S/c1-12-9-5-3-8(4-6-9)7-14(10,11)13-2/h8-9H,3-7H2,1-2H3
InChIKeySMFQWNHNGKKDKM-UHFFFAOYSA-N
XLogP1.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of methyl (4-methoxycyclohexyl)methanesulfonate?
The IUPAC name of methyl (4-methoxycyclohexyl)methanesulfonate (CID 174996937) is methyl (4-methoxycyclohexyl)methanesulfonate.
What is the SMILES notation for methyl (4-methoxycyclohexyl)methanesulfonate?
The canonical SMILES for methyl (4-methoxycyclohexyl)methanesulfonate is COC1CCC(CS(=O)(=O)OC)CC1.
What is the InChIKey of methyl (4-methoxycyclohexyl)methanesulfonate?
The InChIKey is SMFQWNHNGKKDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-12-9-5-3-8(4-6-9)7-14(10,11)13-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl (4-methoxycyclohexyl)methanesulfonate?
methyl (4-methoxycyclohexyl)methanesulfonate has a molecular weight of 222.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-methoxycyclohexyl)methanesulfonate is sourced from PubChem (CID 174996937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).