cyclopentylmethyl sulfate

C6H11O4S- — CID 59310264

IUPACcyclopentylmethyl sulfate
SMILESO=S(=O)([O-])OCC1CCCC1
InChIInChI=1S/C6H12O4S/c7-11(8,9)10-5-6-3-1-2-4-6/h6H,1-5H2,(H,7,8,9)/p-1
InChIKeyYWTISZXEKYZBKA-UHFFFAOYSA-M
MW179.22 g/mol
LogP0.65
Rot. Bonds3

About cyclopentylmethyl sulfate

cyclopentylmethyl sulfate (PubChem CID 59310264) has the molecular formula C6H11O4S- and a molecular weight of 179.22 g/mol. Its IUPAC name is cyclopentylmethyl sulfate.

Molecular Properties

Compound Namecyclopentylmethyl sulfate
PubChem CID59310264
Molecular FormulaC6H11O4S-
Molecular Weight179.22 g/mol
Exact Mass179.04
IUPAC Namecyclopentylmethyl sulfate
SMILESO=S(=O)([O-])OCC1CCCC1
InChIInChI=1S/C6H12O4S/c7-11(8,9)10-5-6-3-1-2-4-6/h6H,1-5H2,(H,7,8,9)/p-1
InChIKeyYWTISZXEKYZBKA-UHFFFAOYSA-M
XLogP0.65
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl sulfate?
The IUPAC name of cyclopentylmethyl sulfate (CID 59310264) is cyclopentylmethyl sulfate.
What is the SMILES notation for cyclopentylmethyl sulfate?
The canonical SMILES for cyclopentylmethyl sulfate is O=S(=O)([O-])OCC1CCCC1.
What is the InChIKey of cyclopentylmethyl sulfate?
The InChIKey is YWTISZXEKYZBKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4S/c7-11(8,9)10-5-6-3-1-2-4-6/h6H,1-5H2,(H,7,8,9)/p-1.
What are the key properties of cyclopentylmethyl sulfate?
cyclopentylmethyl sulfate has a molecular weight of 179.22 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl sulfate is sourced from PubChem (CID 59310264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).