ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate

C16H24O6S — CID 10569466

IUPACethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate
SMILESCCOC(=O)[C@](O)(CCCCCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C16H24O6S/c1-3-21-15(17)16(18,14-10-6-4-7-11-14)12-8-5-9-13-22-23(2,19)20/h4,6-7,10-11,18H,3,5,8-9,12-13H2,1-2H3/t16-/m0/s1
InChIKeySNMOCCDPBIAQJR-INIZCTEOSA-N
MW344.43 g/mol
LogP1.97
Rot. Bonds10

About ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate

ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate (PubChem CID 10569466) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate
PubChem CID10569466
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Nameethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate
SMILESCCOC(=O)[C@](O)(CCCCCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C16H24O6S/c1-3-21-15(17)16(18,14-10-6-4-7-11-14)12-8-5-9-13-22-23(2,19)20/h4,6-7,10-11,18H,3,5,8-9,12-13H2,1-2H3/t16-/m0/s1
InChIKeySNMOCCDPBIAQJR-INIZCTEOSA-N
XLogP1.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate (CID 10569466) is ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate is CCOC(=O)[C@](O)(CCCCCOS(C)(=O)=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate?
The InChIKey is SNMOCCDPBIAQJR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24O6S/c1-3-21-15(17)16(18,14-10-6-4-7-11-14)12-8-5-9-13-22-23(2,19)20/h4,6-7,10-11,18H,3,5,8-9,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate?
ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate has a molecular weight of 344.43 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate is sourced from PubChem (CID 10569466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).