(3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol

C14H16O3S — CID 11615925

IUPAC(3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol
SMILESC=C/C=C(\[C@H](O)C=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O3S/c1-4-6-14(13(15)5-2)18(16,17)12-9-7-11(3)8-10-12/h4-10,13,15H,1-2H2,3H3/b14-6+/t13-/m1/s1
InChIKeyIVTLQNXUVMUPNU-IAEDUXEVSA-N
MW264.35 g/mol
LogP2.39
Rot. Bonds5

About (3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol

(3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol (PubChem CID 11615925) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is (3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol.

Molecular Properties

Compound Name(3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol
PubChem CID11615925
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name(3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol
SMILESC=C/C=C(\[C@H](O)C=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O3S/c1-4-6-14(13(15)5-2)18(16,17)12-9-7-11(3)8-10-12/h4-10,13,15H,1-2H2,3H3/b14-6+/t13-/m1/s1
InChIKeyIVTLQNXUVMUPNU-IAEDUXEVSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E)-1-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienyl]benzenesulfonamide
CID 102350984
6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol
CID 159982191
1-(1-bromoethenylsulfonyl)-4-methylbenzene
CID 13203013
1-(1-iodoethenylsulfonyl)-4-methylbenzene
CID 174930714
1-(4-methylphenyl)sulfonylethenamine
CID 57364782
(Z)-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 10859432
(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 11023323
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
CID 71381106
(4-methylphenyl)sulfonylformyl chloride
CID 12530344
1-(1-deuterioprop-1-en-2-ylsulfonyl)-4-methylbenzene
CID 16686735
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol?
The IUPAC name of (3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol (CID 11615925) is (3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol.
What is the SMILES notation for (3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol?
The canonical SMILES for (3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol is C=C/C=C(\[C@H](O)C=C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol?
The InChIKey is IVTLQNXUVMUPNU-IAEDUXEVSA-N. The full InChI is InChI=1S/C14H16O3S/c1-4-6-14(13(15)5-2)18(16,17)12-9-7-11(3)8-10-12/h4-10,13,15H,1-2H2,3H3/b14-6+/t13-/m1/s1.
What are the key properties of (3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol?
(3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol has a molecular weight of 264.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol is sourced from PubChem (CID 11615925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).