(E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol

C15H22O3S — CID 11335052

IUPAC(E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol
SMILESC[C@@H](O)/C=C/[C@@H](C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O3S/c1-12(16)10-11-14(15(2,3)4)19(17,18)13-8-6-5-7-9-13/h5-12,14,16H,1-4H3/b11-10+/t12-,14+/m1/s1
InChIKeyKBLFLEAJTVDCRY-DISFZNMFSA-N
MW282.41 g/mol
LogP2.81
Rot. Bonds4

About (E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol

(E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol (PubChem CID 11335052) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is (E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol.

Molecular Properties

Compound Name(E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol
PubChem CID11335052
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name(E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol
SMILESC[C@@H](O)/C=C/[C@@H](C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O3S/c1-12(16)10-11-14(15(2,3)4)19(17,18)13-8-6-5-7-9-13/h5-12,14,16H,1-4H3/b11-10+/t12-,14+/m1/s1
InChIKeyKBLFLEAJTVDCRY-DISFZNMFSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Phenylsulfonyl)pinacolone
CID 4592745
2-(Phenylsulfonyl)ethanol
CID 30202
(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol
CID 5389617
2-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
1-(Benzenesulfonyl)propan-2-ol
CID 547258
1-(Phenylsulfinyl)propan-2-ol
CID 12619450
3-(Benzenesulfonyl)cyclobutan-1-ol
CID 12442438
(Z)-3-fluoro-8-tosyloct-2-en-1-ol
CID 138375718
(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol
CID 6010473
(4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol
CID 57325954
(2S)-2-(benzenesulfonyl)butan-1-ol
CID 155934407

Frequently Asked Questions

What is the IUPAC name of (E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol?
The IUPAC name of (E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol (CID 11335052) is (E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol.
What is the SMILES notation for (E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol?
The canonical SMILES for (E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol is C[C@@H](O)/C=C/[C@@H](C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol?
The InChIKey is KBLFLEAJTVDCRY-DISFZNMFSA-N. The full InChI is InChI=1S/C15H22O3S/c1-12(16)10-11-14(15(2,3)4)19(17,18)13-8-6-5-7-9-13/h5-12,14,16H,1-4H3/b11-10+/t12-,14+/m1/s1.
What are the key properties of (E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol?
(E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol has a molecular weight of 282.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5S)-5-(benzenesulfonyl)-6,6-dimethylhept-3-en-2-ol is sourced from PubChem (CID 11335052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).