cyclohexylmethanesulfonate

C7H13O3S- — CID 18406396

IUPACcyclohexylmethanesulfonate
SMILESO=S(=O)([O-])CC1CCCCC1
InChIInChI=1S/C7H14O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,8,9,10)/p-1
InChIKeyTZZXCFSNKBFOOG-UHFFFAOYSA-M
MW177.24 g/mol
LogP1.11
Rot. Bonds2

About cyclohexylmethanesulfonate

cyclohexylmethanesulfonate (PubChem CID 18406396) has the molecular formula C7H13O3S- and a molecular weight of 177.24 g/mol. Its IUPAC name is cyclohexylmethanesulfonate.

Molecular Properties

Compound Namecyclohexylmethanesulfonate
PubChem CID18406396
Molecular FormulaC7H13O3S-
Molecular Weight177.24 g/mol
Exact Mass177.06
IUPAC Namecyclohexylmethanesulfonate
SMILESO=S(=O)([O-])CC1CCCCC1
InChIInChI=1S/C7H14O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,8,9,10)/p-1
InChIKeyTZZXCFSNKBFOOG-UHFFFAOYSA-M
XLogP1.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethanesulfonate?
The IUPAC name of cyclohexylmethanesulfonate (CID 18406396) is cyclohexylmethanesulfonate.
What is the SMILES notation for cyclohexylmethanesulfonate?
The canonical SMILES for cyclohexylmethanesulfonate is O=S(=O)([O-])CC1CCCCC1.
What is the InChIKey of cyclohexylmethanesulfonate?
The InChIKey is TZZXCFSNKBFOOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,8,9,10)/p-1.
What are the key properties of cyclohexylmethanesulfonate?
cyclohexylmethanesulfonate has a molecular weight of 177.24 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethanesulfonate is sourced from PubChem (CID 18406396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).