ethyl 2-(benzenesulfonyl)-2-methyldecanoate

C19H30O4S — CID 71421666

IUPACethyl 2-(benzenesulfonyl)-2-methyldecanoate
SMILESCCCCCCCCC(C)(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O4S/c1-4-6-7-8-9-13-16-19(3,18(20)23-5-2)24(21,22)17-14-11-10-12-15-17/h10-12,14-15H,4-9,13,16H2,1-3H3
InChIKeyQDMGVDPDJWMTFZ-UHFFFAOYSA-N
MW354.51 g/mol
LogP4.53
Rot. Bonds11

About ethyl 2-(benzenesulfonyl)-2-methyldecanoate

ethyl 2-(benzenesulfonyl)-2-methyldecanoate (PubChem CID 71421666) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-methyldecanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-methyldecanoate
PubChem CID71421666
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Nameethyl 2-(benzenesulfonyl)-2-methyldecanoate
SMILESCCCCCCCCC(C)(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O4S/c1-4-6-7-8-9-13-16-19(3,18(20)23-5-2)24(21,22)17-14-11-10-12-15-17/h10-12,14-15H,4-9,13,16H2,1-3H3
InChIKeyQDMGVDPDJWMTFZ-UHFFFAOYSA-N
XLogP4.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-methyldecanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-methyldecanoate (CID 71421666) is ethyl 2-(benzenesulfonyl)-2-methyldecanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-methyldecanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-methyldecanoate is CCCCCCCCC(C)(C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-methyldecanoate?
The InChIKey is QDMGVDPDJWMTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4S/c1-4-6-7-8-9-13-16-19(3,18(20)23-5-2)24(21,22)17-14-11-10-12-15-17/h10-12,14-15H,4-9,13,16H2,1-3H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-methyldecanoate?
ethyl 2-(benzenesulfonyl)-2-methyldecanoate has a molecular weight of 354.51 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-methyldecanoate is sourced from PubChem (CID 71421666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).