cyclohexylmethyl 4-methylbenzenesulfonate

C14H20O3S — CID 11807699

IUPACcyclohexylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C14H20O3S/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3
InChIKeyYZGJDVPXFMTQRZ-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.28
Rot. Bonds4

About cyclohexylmethyl 4-methylbenzenesulfonate

cyclohexylmethyl 4-methylbenzenesulfonate (PubChem CID 11807699) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is cyclohexylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namecyclohexylmethyl 4-methylbenzenesulfonate
PubChem CID11807699
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Namecyclohexylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C14H20O3S/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3
InChIKeyYZGJDVPXFMTQRZ-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cyclohexylmethyl 4-methylbenzenesulfonate?
The IUPAC name of cyclohexylmethyl 4-methylbenzenesulfonate (CID 11807699) is cyclohexylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for cyclohexylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for cyclohexylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCCCC2)cc1.
What is the InChIKey of cyclohexylmethyl 4-methylbenzenesulfonate?
The InChIKey is YZGJDVPXFMTQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3.
What are the key properties of cyclohexylmethyl 4-methylbenzenesulfonate?
cyclohexylmethyl 4-methylbenzenesulfonate has a molecular weight of 268.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11807699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).