2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one

C18H26O5S — CID 135050251

IUPAC2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one
SMILESCCCCCCC(=O)C(CC1OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O5S/c1-2-3-4-8-11-16(19)17(14-18-22-12-13-23-18)24(20,21)15-9-6-5-7-10-15/h5-7,9-10,17-18H,2-4,8,11-14H2,1H3
InChIKeyUNFCIEQEYMNOLJ-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.13
Rot. Bonds10

About 2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one

2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one (PubChem CID 135050251) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one
PubChem CID135050251
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Name2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one
SMILESCCCCCCC(=O)C(CC1OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O5S/c1-2-3-4-8-11-16(19)17(14-18-22-12-13-23-18)24(20,21)15-9-6-5-7-10-15/h5-7,9-10,17-18H,2-4,8,11-14H2,1H3
InChIKeyUNFCIEQEYMNOLJ-UHFFFAOYSA-N
XLogP3.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(Benzenesulfonylmethyl)-9-methyl-7,10,11-trioxaspiro[5.5]undecan-3-one
CID 11645814
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
Methyl 6-(benzenesulfonyl)-9-oxodecanoate
CID 11121367
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
4,4-Dimethyl-1-(2-methyl-1,3-dioxolan-2-YL)-2-(phenylsulfonyl)-6-hepten-3-one
CID 117069625
2-[10-(Benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane
CID 134879378
Methyl 8-(benzenesulfonyl)-11-oxododecanoate
CID 134907364
Methyl 7-(benzenesulfonyl)-10-oxoundecanoate
CID 134907441
Methyl 9-(benzenesulfonyl)-12-oxotridecanoate
CID 134907521

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one?
The IUPAC name of 2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one (CID 135050251) is 2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one?
The canonical SMILES for 2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one is CCCCCCC(=O)C(CC1OCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one?
The InChIKey is UNFCIEQEYMNOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5S/c1-2-3-4-8-11-16(19)17(14-18-22-12-13-23-18)24(20,21)15-9-6-5-7-10-15/h5-7,9-10,17-18H,2-4,8,11-14H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one?
2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one has a molecular weight of 354.47 g/mol, XLogP of 3.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one is sourced from PubChem (CID 135050251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).