5-(benzenesulfonyl)-6-heptyloxan-2-one

C18H26O4S — CID 14291364

IUPAC5-(benzenesulfonyl)-6-heptyloxan-2-one
SMILESCCCCCCCC1OC(=O)CCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O4S/c1-2-3-4-5-9-12-16-17(13-14-18(19)22-16)23(20,21)15-10-7-6-8-11-15/h6-8,10-11,16-17H,2-5,9,12-14H2,1H3
InChIKeyLUERDYDKMJUUQV-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.89
Rot. Bonds8

About 5-(benzenesulfonyl)-6-heptyloxan-2-one

5-(benzenesulfonyl)-6-heptyloxan-2-one (PubChem CID 14291364) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-heptyloxan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-6-heptyloxan-2-one
PubChem CID14291364
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name5-(benzenesulfonyl)-6-heptyloxan-2-one
SMILESCCCCCCCC1OC(=O)CCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O4S/c1-2-3-4-5-9-12-16-17(13-14-18(19)22-16)23(20,21)15-10-7-6-8-11-15/h6-8,10-11,16-17H,2-5,9,12-14H2,1H3
InChIKeyLUERDYDKMJUUQV-UHFFFAOYSA-N
XLogP3.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.89
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

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
cis-(6S,16R)-3-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 56673954
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
Methyl 12,12-difluoro-12-(phenylsulfonyl)dodecanoate
CID 163297683
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
Methyl 12-(benzenesulfonyl)-12-chlorododecanoate
CID 15647919
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
Ethyl 2-fluoro-2-(phenylsulfinyl)dodecanoate (ACI)
CID 178256289

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-6-heptyloxan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-6-heptyloxan-2-one (CID 14291364) is 5-(benzenesulfonyl)-6-heptyloxan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-6-heptyloxan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-6-heptyloxan-2-one is CCCCCCCC1OC(=O)CCC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-6-heptyloxan-2-one?
The InChIKey is LUERDYDKMJUUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S/c1-2-3-4-5-9-12-16-17(13-14-18(19)22-16)23(20,21)15-10-7-6-8-11-15/h6-8,10-11,16-17H,2-5,9,12-14H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-6-heptyloxan-2-one?
5-(benzenesulfonyl)-6-heptyloxan-2-one has a molecular weight of 338.47 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-6-heptyloxan-2-one is sourced from PubChem (CID 14291364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).