3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one

C19H26O5S — CID 134935162

IUPAC3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one
SMILESO=C(CCCCO)C(CCC1=CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O5S/c20-14-6-4-11-18(21)19(13-12-16-8-5-7-15-24-16)25(22,23)17-9-2-1-3-10-17/h1-3,8-10,19-20H,4-7,11-15H2
InChIKeyTWYJNQRMDPEKDO-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.04
Rot. Bonds10

About 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one

3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one (PubChem CID 134935162) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one
PubChem CID134935162
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Name3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one
SMILESO=C(CCCCO)C(CCC1=CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O5S/c20-14-6-4-11-18(21)19(13-12-16-8-5-7-15-24-16)25(22,23)17-9-2-1-3-10-17/h1-3,8-10,19-20H,4-7,11-15H2
InChIKeyTWYJNQRMDPEKDO-UHFFFAOYSA-N
XLogP3.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzenesulfonyl)-6-hydroxyheptan-3-one
CID 134864980
(5E)-3-(benzenesulfonyl)-1-oxacyclopentadec-5-en-2-one
CID 134900709
(5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one
CID 134900710
2-(Benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one
CID 134930990
4-(Benzenesulfonyl)-1-hydroxynonan-3-one
CID 13164090
4-(Benzenesulfonyl)-1-hydroxyundecan-3-one
CID 13164091
5-(Benzenesulfonyl)-2-hydroxydecan-4-one
CID 13164093
1-(Benzenesulfonyl)-6-hydroxyhexan-2-one
CID 13164094
6-(Benzenesulfonyl)-1-hydroxytridecan-5-one
CID 13164095
1-(Benzenesulfonyl)-7-hydroxyheptan-2-one
CID 13164096
7-(Benzenesulfonyl)-1-hydroxytetradecan-6-one
CID 13164097
1,10-Dihydroxy-6-(4-methylphenyl)sulfonyldecan-5-one
CID 21637128

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one (CID 134935162) is 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one is O=C(CCCCO)C(CCC1=CCCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one?
The InChIKey is TWYJNQRMDPEKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5S/c20-14-6-4-11-18(21)19(13-12-16-8-5-7-15-24-16)25(22,23)17-9-2-1-3-10-17/h1-3,8-10,19-20H,4-7,11-15H2.
What are the key properties of 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one?
3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one has a molecular weight of 366.48 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-pyran-6-yl)-8-hydroxyoctan-4-one is sourced from PubChem (CID 134935162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).