2-(benzenesulfonyl)-6-hydroxyheptan-3-one

C13H18O4S — CID 134864980

IUPAC2-(benzenesulfonyl)-6-hydroxyheptan-3-one
SMILESCC(O)CCC(=O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O4S/c1-10(14)8-9-13(15)11(2)18(16,17)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyGIZPYYPDPOCOBX-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.58
Rot. Bonds6

About 2-(benzenesulfonyl)-6-hydroxyheptan-3-one

2-(benzenesulfonyl)-6-hydroxyheptan-3-one (PubChem CID 134864980) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-6-hydroxyheptan-3-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-6-hydroxyheptan-3-one
PubChem CID134864980
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-(benzenesulfonyl)-6-hydroxyheptan-3-one
SMILESCC(O)CCC(=O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O4S/c1-10(14)8-9-13(15)11(2)18(16,17)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyGIZPYYPDPOCOBX-UHFFFAOYSA-N
XLogP1.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Benzenesulfonyl)butan-2-ol
CID 10943848
(r)-(-)-4-(Phenylsulfonyl)-2-butanol
CID 11138464
1-Nonanol, 9-(phenylsulfonyl)-
CID 11492947
2-(Benzenesulfonyl)heptan-3-ol
CID 12776914
1-(Benzenesulfonyl)hexan-2-one
CID 13816209
5-(Benzenesulfonyl)pentan-1-ol
CID 14721875
2-(Benzenesulfonyl)heptan-3-yl methanesulfonate
CID 88843487
6-(3-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531606
6-(4-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531609
1-(Benzenesulfonyl)heptan-2-one
CID 10868851
3-(Benzenesulfonyl)butan-2-ol
CID 12776922
5-Hydroxy-3-phenylsulfanylhexan-2-one
CID 10513339

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-6-hydroxyheptan-3-one?
The IUPAC name of 2-(benzenesulfonyl)-6-hydroxyheptan-3-one (CID 134864980) is 2-(benzenesulfonyl)-6-hydroxyheptan-3-one.
What is the SMILES notation for 2-(benzenesulfonyl)-6-hydroxyheptan-3-one?
The canonical SMILES for 2-(benzenesulfonyl)-6-hydroxyheptan-3-one is CC(O)CCC(=O)C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-6-hydroxyheptan-3-one?
The InChIKey is GIZPYYPDPOCOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10(14)8-9-13(15)11(2)18(16,17)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-6-hydroxyheptan-3-one?
2-(benzenesulfonyl)-6-hydroxyheptan-3-one has a molecular weight of 270.35 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-6-hydroxyheptan-3-one is sourced from PubChem (CID 134864980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).