(E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol

C15H18O3S — CID 101073794

IUPAC(E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol
SMILESC#CCC(C)(C)C(O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O3S/c1-4-11-15(2,3)14(16)10-12-19(17,18)13-8-6-5-7-9-13/h1,5-10,12,14,16H,11H2,2-3H3/b12-10+
InChIKeyKFJHEBAGGQNJFZ-ZRDIBKRKSA-N
MW278.37 g/mol
LogP2.38
Rot. Bonds5

About (E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol

(E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol (PubChem CID 101073794) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is (E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol.

Molecular Properties

Compound Name(E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol
PubChem CID101073794
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name(E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol
SMILESC#CCC(C)(C)C(O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O3S/c1-4-11-15(2,3)14(16)10-12-19(17,18)13-8-6-5-7-9-13/h1,5-10,12,14,16H,11H2,2-3H3/b12-10+
InChIKeyKFJHEBAGGQNJFZ-ZRDIBKRKSA-N
XLogP2.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol
CID 14785606
5,5-dimethyloct-2-en-7-yn-4-ol
CID 140756805
(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol
CID 165356689
(E,3R)-5-amino-1-(benzenesulfonyl)pent-1-en-3-ol
CID 10926321
[(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene
CID 101203977
(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
CID 70063311
6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol
CID 4577593
[(E)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]oxy-tert-butyl-diphenylsilane
CID 15935893
[(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate
CID 10926320
tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10674323

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol?
The IUPAC name of (E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol (CID 101073794) is (E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol.
What is the SMILES notation for (E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol?
The canonical SMILES for (E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol is C#CCC(C)(C)C(O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol?
The InChIKey is KFJHEBAGGQNJFZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H18O3S/c1-4-11-15(2,3)14(16)10-12-19(17,18)13-8-6-5-7-9-13/h1,5-10,12,14,16H,11H2,2-3H3/b12-10+.
What are the key properties of (E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol?
(E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol has a molecular weight of 278.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol is sourced from PubChem (CID 101073794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).