[1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate

C16H24O4S — CID 134879297

IUPAC[1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate
SMILESCCCCCC(OC(C)=O)C(OC)S(=O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-4-5-7-12-15(20-13(2)17)16(19-3)21(18)14-10-8-6-9-11-14/h6,8-11,15-16H,4-5,7,12H2,1-3H3
InChIKeyYWBWFKOBUVHYQH-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.28
Rot. Bonds9

About [1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate

[1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate (PubChem CID 134879297) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is [1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate.

Molecular Properties

Compound Name[1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate
PubChem CID134879297
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name[1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate
SMILESCCCCCC(OC(C)=O)C(OC)S(=O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-4-5-7-12-15(20-13(2)17)16(19-3)21(18)14-10-8-6-9-11-14/h6,8-11,15-16H,4-5,7,12H2,1-3H3
InChIKeyYWBWFKOBUVHYQH-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Sulfone, 2-acetoxypropyl phenyl
CID 538760
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Npc265687
CID 6364823
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
2-Octoxyethylsulfonylbenzene
CID 44377556
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
(Phenylthio)acetic acid, butyl ester
CID 181774
(Phenylthio)acetic acid, octyl ester
CID 531629

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate?
The IUPAC name of [1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate (CID 134879297) is [1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate.
What is the SMILES notation for [1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate?
The canonical SMILES for [1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate is CCCCCC(OC(C)=O)C(OC)S(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate?
The InChIKey is YWBWFKOBUVHYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-4-5-7-12-15(20-13(2)17)16(19-3)21(18)14-10-8-6-9-11-14/h6,8-11,15-16H,4-5,7,12H2,1-3H3.
What are the key properties of [1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate?
[1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate has a molecular weight of 312.43 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfinyl)-1-methoxyheptan-2-yl] acetate is sourced from PubChem (CID 134879297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).