4-(benzenesulfonyl)-6-hexyloxan-2-one

C17H24O4S — CID 14056124

IUPAC4-(benzenesulfonyl)-6-hexyloxan-2-one
SMILESCCCCCCC1CC(S(=O)(=O)c2ccccc2)CC(=O)O1
InChIInChI=1S/C17H24O4S/c1-2-3-4-6-9-14-12-16(13-17(18)21-14)22(19,20)15-10-7-5-8-11-15/h5,7-8,10-11,14,16H,2-4,6,9,12-13H2,1H3
InChIKeyPKSNHOJJPORECF-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.50
Rot. Bonds7

About 4-(benzenesulfonyl)-6-hexyloxan-2-one

4-(benzenesulfonyl)-6-hexyloxan-2-one (PubChem CID 14056124) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-hexyloxan-2-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-hexyloxan-2-one
PubChem CID14056124
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name4-(benzenesulfonyl)-6-hexyloxan-2-one
SMILESCCCCCCC1CC(S(=O)(=O)c2ccccc2)CC(=O)O1
InChIInChI=1S/C17H24O4S/c1-2-3-4-6-9-14-12-16(13-17(18)21-14)22(19,20)15-10-7-5-8-11-15/h5,7-8,10-11,14,16H,2-4,6,9,12-13H2,1H3
InChIKeyPKSNHOJJPORECF-UHFFFAOYSA-N
XLogP3.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.50
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 4-(benzenesulfonyl)-6-hexyloxan-2-one?
The IUPAC name of 4-(benzenesulfonyl)-6-hexyloxan-2-one (CID 14056124) is 4-(benzenesulfonyl)-6-hexyloxan-2-one.
What is the SMILES notation for 4-(benzenesulfonyl)-6-hexyloxan-2-one?
The canonical SMILES for 4-(benzenesulfonyl)-6-hexyloxan-2-one is CCCCCCC1CC(S(=O)(=O)c2ccccc2)CC(=O)O1.
What is the InChIKey of 4-(benzenesulfonyl)-6-hexyloxan-2-one?
The InChIKey is PKSNHOJJPORECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-2-3-4-6-9-14-12-16(13-17(18)21-14)22(19,20)15-10-7-5-8-11-15/h5,7-8,10-11,14,16H,2-4,6,9,12-13H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-6-hexyloxan-2-one?
4-(benzenesulfonyl)-6-hexyloxan-2-one has a molecular weight of 324.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-hexyloxan-2-one is sourced from PubChem (CID 14056124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).