2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol

C17H18O3S — CID 11748664

IUPAC2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol
SMILESC=CC(C(O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O3S/c1-3-16(17(18)14-7-5-4-6-8-14)21(19,20)15-11-9-13(2)10-12-15/h3-12,16-18H,1H2,2H3
InChIKeyOBTOHBBFVGKRHN-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.06
Rot. Bonds5

About 2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol

2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol (PubChem CID 11748664) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol
PubChem CID11748664
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol
SMILESC=CC(C(O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O3S/c1-3-16(17(18)14-7-5-4-6-8-14)21(19,20)15-11-9-13(2)10-12-15/h3-12,16-18H,1H2,2H3
InChIKeyOBTOHBBFVGKRHN-UHFFFAOYSA-N
XLogP3.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
(E)-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)methanol
CID 11559695
(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11595883
2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
(2-Methanesulfonylphenyl)methanol
CID 22050773
2-Methanesulfonyl-1-phenylethan-1-ol
CID 220240
(3-Methanesulfonylphenyl)methanol
CID 23549738
1-(Benzylsulfonyl)-2-(4-methylphenyl)-2-propanol
CID 3571091
1-(4-Chlorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanol
CID 4328843

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol (CID 11748664) is 2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol is C=CC(C(O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol?
The InChIKey is OBTOHBBFVGKRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-3-16(17(18)14-7-5-4-6-8-14)21(19,20)15-11-9-13(2)10-12-15/h3-12,16-18H,1H2,2H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol?
2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol has a molecular weight of 302.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol is sourced from PubChem (CID 11748664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).