ethyl 2-(benzenesulfonyl)octanoate

C16H24O4S — CID 15323076

IUPACethyl 2-(benzenesulfonyl)octanoate
SMILESCCCCCCC(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-3-5-6-10-13-15(16(17)20-4-2)21(18,19)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3
InChIKeyUKGBFZARJVHOJS-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.36
Rot. Bonds9

About ethyl 2-(benzenesulfonyl)octanoate

ethyl 2-(benzenesulfonyl)octanoate (PubChem CID 15323076) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)octanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)octanoate
PubChem CID15323076
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Nameethyl 2-(benzenesulfonyl)octanoate
SMILESCCCCCCC(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-3-5-6-10-13-15(16(17)20-4-2)21(18,19)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3
InChIKeyUKGBFZARJVHOJS-UHFFFAOYSA-N
XLogP3.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.36
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

Ethyl (phenylsulphonyl)acetate
CID 82078
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
11-(Phenylthio)undecanoic acid
CID 4109674
2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
2-Octoxyethylsulfonylbenzene
CID 44377556
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
cis-(6S,16R)-3-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 56673954
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
(Phenylthio)acetic acid, octyl ester
CID 531629
(Phenylthio)acetic acid, dodecyl ester
CID 531632
Ethyl 3-(phenylsulfonyl)propanoate
CID 14936371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)octanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)octanoate (CID 15323076) is ethyl 2-(benzenesulfonyl)octanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)octanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)octanoate is CCCCCCC(C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)octanoate?
The InChIKey is UKGBFZARJVHOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-3-5-6-10-13-15(16(17)20-4-2)21(18,19)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)octanoate?
ethyl 2-(benzenesulfonyl)octanoate has a molecular weight of 312.43 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)octanoate is sourced from PubChem (CID 15323076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).