2-(benzenesulfonyl)-7-hexyloxepan-3-one

C18H26O4S — CID 11035149

IUPAC2-(benzenesulfonyl)-7-hexyloxepan-3-one
SMILESCCCCCCC1CCCC(=O)C(S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C18H26O4S/c1-2-3-4-6-10-15-11-9-14-17(19)18(22-15)23(20,21)16-12-7-5-8-13-16/h5,7-8,12-13,15,18H,2-4,6,9-11,14H2,1H3
InChIKeyJCZQTCVWOHJJQA-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.89
Rot. Bonds7

About 2-(benzenesulfonyl)-7-hexyloxepan-3-one

2-(benzenesulfonyl)-7-hexyloxepan-3-one (PubChem CID 11035149) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-7-hexyloxepan-3-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-7-hexyloxepan-3-one
PubChem CID11035149
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name2-(benzenesulfonyl)-7-hexyloxepan-3-one
SMILESCCCCCCC1CCCC(=O)C(S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C18H26O4S/c1-2-3-4-6-10-15-11-9-14-17(19)18(22-15)23(20,21)16-12-7-5-8-13-16/h5,7-8,12-13,15,18H,2-4,6,9-11,14H2,1H3
InChIKeyJCZQTCVWOHJJQA-UHFFFAOYSA-N
XLogP3.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione
CID 56667026
cis-(6S,16R)-3-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 56673954
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
Methyl 6-(benzenesulfonyl)-9-oxodecanoate
CID 11121367
1-[4-(Benzenesulfonyl)butan-2-yloxy]butan-2-one
CID 11437588
4-(Benzenesulfonyl)-6-hexyloxan-2-one
CID 14056124
5-(Benzenesulfonyl)-6-propyloxan-2-one
CID 14291362
5-(Benzenesulfonyl)-6-heptyloxan-2-one
CID 14291364
2-(Benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one
CID 15690047
Methyl 8-(benzenesulfonyl)-11-oxododecanoate
CID 134907364
Methyl 7-(benzenesulfonyl)-10-oxoundecanoate
CID 134907441

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-7-hexyloxepan-3-one?
The IUPAC name of 2-(benzenesulfonyl)-7-hexyloxepan-3-one (CID 11035149) is 2-(benzenesulfonyl)-7-hexyloxepan-3-one.
What is the SMILES notation for 2-(benzenesulfonyl)-7-hexyloxepan-3-one?
The canonical SMILES for 2-(benzenesulfonyl)-7-hexyloxepan-3-one is CCCCCCC1CCCC(=O)C(S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 2-(benzenesulfonyl)-7-hexyloxepan-3-one?
The InChIKey is JCZQTCVWOHJJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S/c1-2-3-4-6-10-15-11-9-14-17(19)18(22-15)23(20,21)16-12-7-5-8-13-16/h5,7-8,12-13,15,18H,2-4,6,9-11,14H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-7-hexyloxepan-3-one?
2-(benzenesulfonyl)-7-hexyloxepan-3-one has a molecular weight of 338.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-7-hexyloxepan-3-one is sourced from PubChem (CID 11035149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).