(2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol

C16H22O3S — CID 71367584

IUPAC(2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol
SMILESCCCC=CC(=C[C@H](C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O3S/c1-4-5-6-7-16(12-14(3)17)20(18,19)15-10-8-13(2)9-11-15/h6-12,14,17H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyXANTZUXKIVJDPU-AWEZNQCLSA-N
MW294.42 g/mol
LogP3.39
Rot. Bonds6

About (2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol

(2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol (PubChem CID 71367584) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol.

Molecular Properties

Compound Name(2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol
PubChem CID71367584
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol
SMILESCCCC=CC(=C[C@H](C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O3S/c1-4-5-6-7-16(12-14(3)17)20(18,19)15-10-8-13(2)9-11-15/h6-12,14,17H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyXANTZUXKIVJDPU-AWEZNQCLSA-N
XLogP3.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.39
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

(5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol
CID 101397131
(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 11023323
(3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid
CID 87495296
(Z)-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 10859432
diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate
CID 10992676
N-[(E)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 13215821
1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene
CID 24764277
(E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol
CID 10739068
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol
CID 15727628
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol?
The IUPAC name of (2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol (CID 71367584) is (2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol.
What is the SMILES notation for (2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol?
The canonical SMILES for (2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol is CCCC=CC(=C[C@H](C)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol?
The InChIKey is XANTZUXKIVJDPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22O3S/c1-4-5-6-7-16(12-14(3)17)20(18,19)15-10-8-13(2)9-11-15/h6-12,14,17H,4-5H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol?
(2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol has a molecular weight of 294.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol is sourced from PubChem (CID 71367584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).