(Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol

C19H21FO4S — CID 15428513

IUPAC(Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol
SMILESCC(C)(O)/C(=C(\CO)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H21FO4S/c1-19(2,22)18(13-7-9-16(10-8-13)25(3,23)24)17(12-21)14-5-4-6-15(20)11-14/h4-11,21-22H,12H2,1-3H3/b18-17+
InChIKeyWYEKVTFDXADKJE-ISLYRVAYSA-N
MW364.44 g/mol
LogP2.90
Rot. Bonds5

About (Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol

(Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol (PubChem CID 15428513) has the molecular formula C19H21FO4S and a molecular weight of 364.44 g/mol. Its IUPAC name is (Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol.

Molecular Properties

Compound Name(Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol
PubChem CID15428513
Molecular FormulaC19H21FO4S
Molecular Weight364.44 g/mol
Exact Mass364.11
IUPAC Name(Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol
SMILESCC(C)(O)/C(=C(\CO)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H21FO4S/c1-19(2,22)18(13-7-9-16(10-8-13)25(3,23)24)17(12-21)14-5-4-6-15(20)11-14/h4-11,21-22H,12H2,1-3H3/b18-17+
InChIKeyWYEKVTFDXADKJE-ISLYRVAYSA-N
XLogP2.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol?
The IUPAC name of (Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol (CID 15428513) is (Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol.
What is the SMILES notation for (Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol?
The canonical SMILES for (Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol is CC(C)(O)/C(=C(\CO)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol?
The InChIKey is WYEKVTFDXADKJE-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H21FO4S/c1-19(2,22)18(13-7-9-16(10-8-13)25(3,23)24)17(12-21)14-5-4-6-15(20)11-14/h4-11,21-22H,12H2,1-3H3/b18-17+.
What are the key properties of (Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol?
(Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol has a molecular weight of 364.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol is sourced from PubChem (CID 15428513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).