ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate

C18H28O4S — CID 11302252

IUPACethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate
SMILESCCOC(=O)CCCCC[C@@H](O)C(C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H28O4S/c1-4-22-18(20)9-7-5-6-8-17(19)15(3)23(21)16-12-10-14(2)11-13-16/h10-13,15,17,19H,4-9H2,1-3H3/t15?,17-,23-/m1/s1
InChIKeyMOWMJEVTAOHQDA-ZCZMDCDWSA-N
MW340.49 g/mol
LogP3.37
Rot. Bonds10

About ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate

ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate (PubChem CID 11302252) has the molecular formula C18H28O4S and a molecular weight of 340.49 g/mol. Its IUPAC name is ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate.

Molecular Properties

Compound Nameethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate
PubChem CID11302252
Molecular FormulaC18H28O4S
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Nameethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate
SMILESCCOC(=O)CCCCC[C@@H](O)C(C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H28O4S/c1-4-22-18(20)9-7-5-6-8-17(19)15(3)23(21)16-12-10-14(2)11-13-16/h10-13,15,17,19H,4-9H2,1-3H3/t15?,17-,23-/m1/s1
InChIKeyMOWMJEVTAOHQDA-ZCZMDCDWSA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate
CID 10982981
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
ethyl 17-methyloctadecanoate
CID 122524767
diethyl icosanedioate
CID 5058538
diethyl 4-methylhexadecanedioate
CID 87116556
diethyl 4-methylpentadecanedioate
CID 87116582
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 10-(4-iodophenyl)undecanoate
CID 7458
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl hexanoate;icosan-9-ol
CID 170307384

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate?
The IUPAC name of ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate (CID 11302252) is ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate.
What is the SMILES notation for ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate?
The canonical SMILES for ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate is CCOC(=O)CCCCC[C@@H](O)C(C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate?
The InChIKey is MOWMJEVTAOHQDA-ZCZMDCDWSA-N. The full InChI is InChI=1S/C18H28O4S/c1-4-22-18(20)9-7-5-6-8-17(19)15(3)23(21)16-12-10-14(2)11-13-16/h10-13,15,17,19H,4-9H2,1-3H3/t15?,17-,23-/m1/s1.
What are the key properties of ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate?
ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate has a molecular weight of 340.49 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate is sourced from PubChem (CID 11302252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).