4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol

C19H20O3S — CID 18969768

IUPAC4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol
SMILESCC1(C)C(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1O
InChIInChI=1S/C19H20O3S/c1-19(2)17(14-9-11-15(12-10-14)23(3,21)22)16(18(19)20)13-7-5-4-6-8-13/h4-12,18,20H,1-3H3
InChIKeyANLQSLCMDUDROE-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.40
Rot. Bonds3

About 4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol

4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol (PubChem CID 18969768) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol
PubChem CID18969768
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol
SMILESCC1(C)C(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1O
InChIInChI=1S/C19H20O3S/c1-19(2)17(14-9-11-15(12-10-14)23(3,21)22)16(18(19)20)13-7-5-4-6-8-13/h4-12,18,20H,1-3H3
InChIKeyANLQSLCMDUDROE-UHFFFAOYSA-N
XLogP3.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol?
The IUPAC name of 4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol (CID 18969768) is 4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol.
What is the SMILES notation for 4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol?
The canonical SMILES for 4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol is CC1(C)C(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1O.
What is the InChIKey of 4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol?
The InChIKey is ANLQSLCMDUDROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-19(2)17(14-9-11-15(12-10-14)23(3,21)22)16(18(19)20)13-7-5-4-6-8-13/h4-12,18,20H,1-3H3.
What are the key properties of 4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol?
4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol has a molecular weight of 328.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ol is sourced from PubChem (CID 18969768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).