(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol

C17H26O3S — CID 11023323

IUPAC(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
SMILESCCCC/C=C(\[C@@H](O)C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O3S/c1-5-6-7-8-16(17(18)13(2)3)21(19,20)15-11-9-14(4)10-12-15/h8-13,17-18H,5-7H2,1-4H3/b16-8+/t17-/m0/s1
InChIKeyPCJLOWWZNHQQIB-BDBSJLECSA-N
MW310.46 g/mol
LogP3.86
Rot. Bonds7

About (E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol

(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol (PubChem CID 11023323) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is (E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol.

Molecular Properties

Compound Name(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
PubChem CID11023323
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
SMILESCCCC/C=C(\[C@@H](O)C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O3S/c1-5-6-7-8-16(17(18)13(2)3)21(19,20)15-11-9-14(4)10-12-15/h8-13,17-18H,5-7H2,1-4H3/b16-8+/t17-/m0/s1
InChIKeyPCJLOWWZNHQQIB-BDBSJLECSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 10859432
1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene
CID 24764277
1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene
CID 102080230
(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
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880
(NE)-4-methyl-N-pentylidenebenzenesulfonamide
CID 10911631
(NZ)-4-methyl-N-pentylidenebenzenesulfonamide
CID 134996221
(5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol
CID 101397131
methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 134958732

Frequently Asked Questions

What is the IUPAC name of (E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol?
The IUPAC name of (E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol (CID 11023323) is (E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol.
What is the SMILES notation for (E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol?
The canonical SMILES for (E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol is CCCC/C=C(\[C@@H](O)C(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol?
The InChIKey is PCJLOWWZNHQQIB-BDBSJLECSA-N. The full InChI is InChI=1S/C17H26O3S/c1-5-6-7-8-16(17(18)13(2)3)21(19,20)15-11-9-14(4)10-12-15/h8-13,17-18H,5-7H2,1-4H3/b16-8+/t17-/m0/s1.
What are the key properties of (E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol?
(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol has a molecular weight of 310.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol is sourced from PubChem (CID 11023323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).