naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate

C17H21O6PS — CID 166506026

IUPACnaphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate
SMILESCC(C)(CSCCOP(=O)(O)O)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C17H21O6PS/c1-17(2,12-25-10-9-22-24(19,20)21)16(18)23-15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11H,9-10,12H2,1-2H3,(H2,19,20,21)
InChIKeyFCHXMILDLJUOJC-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.61
Rot. Bonds8

About naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate

naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate (PubChem CID 166506026) has the molecular formula C17H21O6PS and a molecular weight of 384.39 g/mol. Its IUPAC name is naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate.

Molecular Properties

Compound Namenaphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate
PubChem CID166506026
Molecular FormulaC17H21O6PS
Molecular Weight384.39 g/mol
Exact Mass384.08
IUPAC Namenaphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate
SMILESCC(C)(CSCCOP(=O)(O)O)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C17H21O6PS/c1-17(2,12-25-10-9-22-24(19,20)21)16(18)23-15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11H,9-10,12H2,1-2H3,(H2,19,20,21)
InChIKeyFCHXMILDLJUOJC-UHFFFAOYSA-N
XLogP3.61
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(Isopropylthio)butoxy]naphthalene
CID 2237929
3-[3-(Naphthalen-2-yloxy)-2-oxo-propylsulfanyl]-propionic acid
CID 10990343
2-(2-Naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57673424
2-(2-Naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57673425
naphthalen-2-yl (3S)-3-benzylsulfanylbutanoate
CID 135029553
naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate
CID 135029554
1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene
CID 154721567
Methyl 3-((3-(4-(benzyloxy)phenyl)oxetan-3-yl)thio)propanoate
CID 156620079
Adipic acid, ethyl 2-naphthyl ester
CID 91718704
Adipic acid, 2-naphthyl propyl ester
CID 91718705
Adipic acid, heptyl 2-naphthyl ester
CID 91718789
Adipic acid, hexyl 2-naphthyl ester
CID 91718806

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate?
The IUPAC name of naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate (CID 166506026) is naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate.
What is the SMILES notation for naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate?
The canonical SMILES for naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate is CC(C)(CSCCOP(=O)(O)O)C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate?
The InChIKey is FCHXMILDLJUOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O6PS/c1-17(2,12-25-10-9-22-24(19,20)21)16(18)23-15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11H,9-10,12H2,1-2H3,(H2,19,20,21).
What are the key properties of naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate?
naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate has a molecular weight of 384.39 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate is sourced from PubChem (CID 166506026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).