(2-fluorocyclohexyl) 4-methylbenzenesulfonate

C13H17FO3S — CID 13278462

IUPAC(2-fluorocyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2F)cc1
InChIInChI=1S/C13H17FO3S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h6-9,12-13H,2-5H2,1H3
InChIKeyDHQLWPIDYSNKDC-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.98
Rot. Bonds3

About (2-fluorocyclohexyl) 4-methylbenzenesulfonate

(2-fluorocyclohexyl) 4-methylbenzenesulfonate (PubChem CID 13278462) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is (2-fluorocyclohexyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-fluorocyclohexyl) 4-methylbenzenesulfonate
PubChem CID13278462
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name(2-fluorocyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2F)cc1
InChIInChI=1S/C13H17FO3S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h6-9,12-13H,2-5H2,1H3
InChIKeyDHQLWPIDYSNKDC-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.98
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 (2-fluorocyclohexyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-fluorocyclohexyl) 4-methylbenzenesulfonate (CID 13278462) is (2-fluorocyclohexyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-fluorocyclohexyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-fluorocyclohexyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCCC2F)cc1.
What is the InChIKey of (2-fluorocyclohexyl) 4-methylbenzenesulfonate?
The InChIKey is DHQLWPIDYSNKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h6-9,12-13H,2-5H2,1H3.
What are the key properties of (2-fluorocyclohexyl) 4-methylbenzenesulfonate?
(2-fluorocyclohexyl) 4-methylbenzenesulfonate has a molecular weight of 272.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorocyclohexyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 13278462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).