(4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol

C15H18O3S — CID 57325954

IUPAC(4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol
SMILESCCCC/C(C#CCO)=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O3S/c1-2-3-8-14(9-7-12-16)13-19(17,18)15-10-5-4-6-11-15/h4-6,10-11,13,16H,2-3,8,12H2,1H3/b14-13+
InChIKeyGCUWKAQRMUPQBF-BUHFOSPRSA-N
MW278.37 g/mol
LogP2.53
Rot. Bonds5

About (4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol

(4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol (PubChem CID 57325954) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is (4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol.

Molecular Properties

Compound Name(4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol
PubChem CID57325954
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name(4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol
SMILESCCCC/C(C#CCO)=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O3S/c1-2-3-8-14(9-7-12-16)13-19(17,18)15-10-5-4-6-11-15/h4-6,10-11,13,16H,2-3,8,12H2,1H3/b14-13+
InChIKeyGCUWKAQRMUPQBF-BUHFOSPRSA-N
XLogP2.53
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 ≤ 52.53
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

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CID 89682
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CID 30202
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CID 10062817
2-Ethoxyethylsulfonylbenzene
CID 44377531
2-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
(E)-1-(p-Tolylsulfonyl)-1-propen-3-ol
CID 1735958
11-(Benzenesulfonyl)undeca-2,9-diyn-1-ol
CID 44326840
1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
9-(Benzenesulfonyl)nona-2,7-diyn-1-ol
CID 44326929
1-(Benzenesulfonyl)propan-2-ol
CID 547258
Geranylphenylsulfone
CID 9795649
(((2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl)sulfonyl)benzene
CID 10958949

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol?
The IUPAC name of (4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol (CID 57325954) is (4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol.
What is the SMILES notation for (4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol?
The canonical SMILES for (4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol is CCCC/C(C#CCO)=C\S(=O)(=O)c1ccccc1.
What is the InChIKey of (4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol?
The InChIKey is GCUWKAQRMUPQBF-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H18O3S/c1-2-3-8-14(9-7-12-16)13-19(17,18)15-10-5-4-6-11-15/h4-6,10-11,13,16H,2-3,8,12H2,1H3/b14-13+.
What are the key properties of (4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol?
(4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol has a molecular weight of 278.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(benzenesulfonylmethylidene)oct-2-yn-1-ol is sourced from PubChem (CID 57325954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).