(5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol

C18H26O3S — CID 101397131

IUPAC(5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol
SMILESCC/C=C/C(=C\[C@H](O)CCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O3S/c1-4-6-8-16(19)14-18(9-7-5-2)22(20,21)17-12-10-15(3)11-13-17/h7,9-14,16,19H,4-6,8H2,1-3H3/b9-7+,18-14+/t16-/m1/s1
InChIKeyGTOQMZGOXIIHFL-XEVAFRSISA-N
MW322.47 g/mol
LogP4.17
Rot. Bonds8

About (5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol

(5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol (PubChem CID 101397131) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is (5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol.

Molecular Properties

Compound Name(5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol
PubChem CID101397131
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Name(5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol
SMILESCC/C=C/C(=C\[C@H](O)CCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O3S/c1-4-6-8-16(19)14-18(9-7-5-2)22(20,21)17-12-10-15(3)11-13-17/h7,9-14,16,19H,4-6,8H2,1-3H3/b9-7+,18-14+/t16-/m1/s1
InChIKeyGTOQMZGOXIIHFL-XEVAFRSISA-N
XLogP4.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol
CID 71367584
(E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol
CID 10739068
(5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol
CID 102091567
(Z)-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 10859432
1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 11023323
N-[(2R)-2-hydroxyhexyl]-4-methylbenzenesulfonamide
CID 135005405
(Z,5S,8R)-8-methyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376298
1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene
CID 24764277
(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol
CID 15727628
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376299

Frequently Asked Questions

What is the IUPAC name of (5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol?
The IUPAC name of (5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol (CID 101397131) is (5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol.
What is the SMILES notation for (5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol?
The canonical SMILES for (5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol is CC/C=C/C(=C\[C@H](O)CCCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol?
The InChIKey is GTOQMZGOXIIHFL-XEVAFRSISA-N. The full InChI is InChI=1S/C18H26O3S/c1-4-6-8-16(19)14-18(9-7-5-2)22(20,21)17-12-10-15(3)11-13-17/h7,9-14,16,19H,4-6,8H2,1-3H3/b9-7+,18-14+/t16-/m1/s1.
What are the key properties of (5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol?
(5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol has a molecular weight of 322.47 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol is sourced from PubChem (CID 101397131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).