2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one

C21H32O4S — CID 15690047

IUPAC2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one
SMILESCCCCCCC1CCCC(=O)C(CCC)(S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C21H32O4S/c1-3-5-6-8-12-18-13-11-16-20(22)21(25-18,17-4-2)26(23,24)19-14-9-7-10-15-19/h7,9-10,14-15,18H,3-6,8,11-13,16-17H2,1-2H3
InChIKeyFRMOBYOYZPJXFA-UHFFFAOYSA-N
MW380.55 g/mol
LogP5.07
Rot. Bonds9

About 2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one

2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one (PubChem CID 15690047) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one
PubChem CID15690047
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC Name2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one
SMILESCCCCCCC1CCCC(=O)C(CCC)(S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C21H32O4S/c1-3-5-6-8-12-18-13-11-16-20(22)21(25-18,17-4-2)26(23,24)19-14-9-7-10-15-19/h7,9-10,14-15,18H,3-6,8,11-13,16-17H2,1-2H3
InChIKeyFRMOBYOYZPJXFA-UHFFFAOYSA-N
XLogP5.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 55.07
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)-3-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 56673954
2-(Benzenesulfonyl)-7-hexyloxepan-3-one
CID 11035149
4-(Benzenesulfonyl)-6-hexyloxan-2-one
CID 14056124
5-(Benzenesulfonyl)-6-propyloxan-2-one
CID 14291362
5-(Benzenesulfonyl)-6-heptyloxan-2-one
CID 14291364
Methyl 12-(benzenesulfonyl)-15-oxohexadecanoate
CID 134907534
2-(Benzenesulfonyl)-5-hydroxycyclopentadecan-1-one
CID 71414414
13-[3-(Benzenesulfonyl)propyl]-1-oxacyclotridecan-2-one
CID 20456629
cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 135337894
(4S,7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one
CID 164781562
(7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one
CID 164781634
[1-(Benzenesulfonyl)-8-oxononan-3-yl] acetate
CID 172220376

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one?
The IUPAC name of 2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one (CID 15690047) is 2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one.
What is the SMILES notation for 2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one?
The canonical SMILES for 2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one is CCCCCCC1CCCC(=O)C(CCC)(S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one?
The InChIKey is FRMOBYOYZPJXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4S/c1-3-5-6-8-12-18-13-11-16-20(22)21(25-18,17-4-2)26(23,24)19-14-9-7-10-15-19/h7,9-10,14-15,18H,3-6,8,11-13,16-17H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one?
2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one has a molecular weight of 380.55 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one is sourced from PubChem (CID 15690047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).