3-cyclohexylpropyl methyl sulfate

C10H20O4S — CID 139738684

IUPAC3-cyclohexylpropyl methyl sulfate
SMILESCOS(=O)(=O)OCCCC1CCCCC1
InChIInChI=1S/C10H20O4S/c1-13-15(11,12)14-9-5-8-10-6-3-2-4-7-10/h10H,2-9H2,1H3
InChIKeyMQJXRZXXLPBMLK-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.25
Rot. Bonds6

About 3-cyclohexylpropyl methyl sulfate

3-cyclohexylpropyl methyl sulfate (PubChem CID 139738684) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 3-cyclohexylpropyl methyl sulfate.

Molecular Properties

Compound Name3-cyclohexylpropyl methyl sulfate
PubChem CID139738684
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name3-cyclohexylpropyl methyl sulfate
SMILESCOS(=O)(=O)OCCCC1CCCCC1
InChIInChI=1S/C10H20O4S/c1-13-15(11,12)14-9-5-8-10-6-3-2-4-7-10/h10H,2-9H2,1H3
InChIKeyMQJXRZXXLPBMLK-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
3-cyclohexadecylpropylcyclohexadecane
CID 57270632
4-cyclopentylbutylcyclohexane
CID 144547696
3-cyclobutylpropylcyclohexane
CID 54165208
CID 158400651
CID 158400651
3-(4,4-difluorocyclohexyl)propyl methanesulfonate
CID 142689451
4-cyclohexylbutoxy(dimethoxy)silane
CID 150789567
3-(difluoromethoxy)propylcyclohexane
CID 25223055
CID 57096187
CID 57096187
4-(1-methoxyethoxy)butylcyclohexane
CID 21363364
10-cyclohexyldecane-1-sulfonic acid
CID 150281509
methyl 4-methoxysulfonyloxybutanoate
CID 154641568

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropyl methyl sulfate?
The IUPAC name of 3-cyclohexylpropyl methyl sulfate (CID 139738684) is 3-cyclohexylpropyl methyl sulfate.
What is the SMILES notation for 3-cyclohexylpropyl methyl sulfate?
The canonical SMILES for 3-cyclohexylpropyl methyl sulfate is COS(=O)(=O)OCCCC1CCCCC1.
What is the InChIKey of 3-cyclohexylpropyl methyl sulfate?
The InChIKey is MQJXRZXXLPBMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-13-15(11,12)14-9-5-8-10-6-3-2-4-7-10/h10H,2-9H2,1H3.
What are the key properties of 3-cyclohexylpropyl methyl sulfate?
3-cyclohexylpropyl methyl sulfate has a molecular weight of 236.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropyl methyl sulfate is sourced from PubChem (CID 139738684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).