ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate

C18H28O4S — CID 53235972

IUPACethyl 2-[2-(benzenesulfonyl)ethyl]octanoate
SMILESCCCCCCC(CCS(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H28O4S/c1-3-5-6-8-11-16(18(19)22-4-2)14-15-23(20,21)17-12-9-7-10-13-17/h7,9-10,12-13,16H,3-6,8,11,14-15H2,1-2H3
InChIKeyBRVIZTWZJXRASG-UHFFFAOYSA-N
MW340.48 g/mol
LogP4.00
Rot. Bonds11

About ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate

ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate (PubChem CID 53235972) has the molecular formula C18H28O4S and a molecular weight of 340.48 g/mol. Its IUPAC name is ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate.

Molecular Properties

Compound Nameethyl 2-[2-(benzenesulfonyl)ethyl]octanoate
PubChem CID53235972
Molecular FormulaC18H28O4S
Molecular Weight340.48 g/mol
Exact Mass340.17
IUPAC Nameethyl 2-[2-(benzenesulfonyl)ethyl]octanoate
SMILESCCCCCCC(CCS(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H28O4S/c1-3-5-6-8-11-16(18(19)22-4-2)14-15-23(20,21)17-12-9-7-10-13-17/h7,9-10,12-13,16H,3-6,8,11,14-15H2,1-2H3
InChIKeyBRVIZTWZJXRASG-UHFFFAOYSA-N
XLogP4.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 54.00
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 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
CID 44593511
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
trans-Dihydrorofecoxib
CID 44323766
2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate?
The IUPAC name of ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate (CID 53235972) is ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate.
What is the SMILES notation for ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate?
The canonical SMILES for ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate is CCCCCCC(CCS(=O)(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate?
The InChIKey is BRVIZTWZJXRASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S/c1-3-5-6-8-11-16(18(19)22-4-2)14-15-23(20,21)17-12-9-7-10-13-17/h7,9-10,12-13,16H,3-6,8,11,14-15H2,1-2H3.
What are the key properties of ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate?
ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate has a molecular weight of 340.48 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate is sourced from PubChem (CID 53235972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).