5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol

C16H17F3O3S — CID 174507937

IUPAC5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol
SMILESCCS(=O)(=O)C1=C(C(F)(F)F)C=C(c2ccccc2)C(C)(O)C1
InChIInChI=1S/C16H17F3O3S/c1-3-23(21,22)14-10-15(2,20)12(9-13(14)16(17,18)19)11-7-5-4-6-8-11/h4-9,20H,3,10H2,1-2H3
InChIKeySMQPCBJKEJCPKM-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.48
Rot. Bonds3

About 5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol

5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 174507937) has the molecular formula C16H17F3O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is 5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol
PubChem CID174507937
Molecular FormulaC16H17F3O3S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Name5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol
SMILESCCS(=O)(=O)C1=C(C(F)(F)F)C=C(c2ccccc2)C(C)(O)C1
InChIInChI=1S/C16H17F3O3S/c1-3-23(21,22)14-10-15(2,20)12(9-13(14)16(17,18)19)11-7-5-4-6-8-11/h4-9,20H,3,10H2,1-2H3
InChIKeySMQPCBJKEJCPKM-UHFFFAOYSA-N
XLogP3.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol (CID 174507937) is 5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol is CCS(=O)(=O)C1=C(C(F)(F)F)C=C(c2ccccc2)C(C)(O)C1.
What is the InChIKey of 5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is SMQPCBJKEJCPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3S/c1-3-23(21,22)14-10-15(2,20)12(9-13(14)16(17,18)19)11-7-5-4-6-8-11/h4-9,20H,3,10H2,1-2H3.
What are the key properties of 5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol?
5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 346.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-1-methyl-2-phenyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 174507937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).