4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid

C13H15F3O5S2 — CID 174948508

IUPAC4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid
SMILESO=S(O)c1ccc(S(=O)(=O)C2CCCCC2)c(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3O5S2/c14-13(15,16)21-11-8-9(22(17)18)6-7-12(11)23(19,20)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18)
InChIKeyCMJZBPFHGRMRSM-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.27
Rot. Bonds4

About 4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid

4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid (PubChem CID 174948508) has the molecular formula C13H15F3O5S2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid.

Molecular Properties

Compound Name4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid
PubChem CID174948508
Molecular FormulaC13H15F3O5S2
Molecular Weight372.39 g/mol
Exact Mass372.03
IUPAC Name4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid
SMILESO=S(O)c1ccc(S(=O)(=O)C2CCCCC2)c(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3O5S2/c14-13(15,16)21-11-8-9(22(17)18)6-7-12(11)23(19,20)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18)
InChIKeyCMJZBPFHGRMRSM-UHFFFAOYSA-N
XLogP3.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid?
The IUPAC name of 4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid (CID 174948508) is 4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid.
What is the SMILES notation for 4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid?
The canonical SMILES for 4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid is O=S(O)c1ccc(S(=O)(=O)C2CCCCC2)c(OC(F)(F)F)c1.
What is the InChIKey of 4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid?
The InChIKey is CMJZBPFHGRMRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O5S2/c14-13(15,16)21-11-8-9(22(17)18)6-7-12(11)23(19,20)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18).
What are the key properties of 4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid?
4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid has a molecular weight of 372.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid is sourced from PubChem (CID 174948508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).