(E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol

C14H20O3S — CID 13461783

IUPAC(E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol
SMILESCc1ccc(S(=O)(=O)C/C=C/C(O)C(C)C)cc1
InChIInChI=1S/C14H20O3S/c1-11(2)14(15)5-4-10-18(16,17)13-8-6-12(3)7-9-13/h4-9,11,14-15H,10H2,1-3H3/b5-4+
InChIKeyPYIXWKYZHCCIBY-SNAWJCMRSA-N
MW268.38 g/mol
LogP2.34
Rot. Bonds5

About (E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol

(E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol (PubChem CID 13461783) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol.

Molecular Properties

Compound Name(E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol
PubChem CID13461783
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol
SMILESCc1ccc(S(=O)(=O)C/C=C/C(O)C(C)C)cc1
InChIInChI=1S/C14H20O3S/c1-11(2)14(15)5-4-10-18(16,17)13-8-6-12(3)7-9-13/h4-9,11,14-15H,10H2,1-3H3/b5-4+
InChIKeyPYIXWKYZHCCIBY-SNAWJCMRSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol?
The IUPAC name of (E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol (CID 13461783) is (E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol.
What is the SMILES notation for (E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol?
The canonical SMILES for (E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol is Cc1ccc(S(=O)(=O)C/C=C/C(O)C(C)C)cc1.
What is the InChIKey of (E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol?
The InChIKey is PYIXWKYZHCCIBY-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11(2)14(15)5-4-10-18(16,17)13-8-6-12(3)7-9-13/h4-9,11,14-15H,10H2,1-3H3/b5-4+.
What are the key properties of (E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol?
(E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol has a molecular weight of 268.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol is sourced from PubChem (CID 13461783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).