1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene

C23H35O4PS — CID 154721567

IUPAC1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene
SMILESCCOP(=O)(OCC)[C@@H](CCCCCOc1cccc2ccccc12)CCSC
InChIInChI=1S/C23H35O4PS/c1-4-26-28(24,27-5-2)21(17-19-29-3)14-7-6-10-18-25-23-16-11-13-20-12-8-9-15-22(20)23/h8-9,11-13,15-16,21H,4-7,10,14,17-19H2,1-3H3/t21-/m0/s1
InChIKeyDFGIZFJEDWKRRC-NRFANRHFSA-N
MW438.57 g/mol
LogP7.17
Rot. Bonds15

About 1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene

1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene (PubChem CID 154721567) has the molecular formula C23H35O4PS and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene.

Molecular Properties

Compound Name1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene
PubChem CID154721567
Molecular FormulaC23H35O4PS
Molecular Weight438.57 g/mol
Exact Mass438.20
IUPAC Name1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene
SMILESCCOP(=O)(OCC)[C@@H](CCCCCOc1cccc2ccccc12)CCSC
InChIInChI=1S/C23H35O4PS/c1-4-26-28(24,27-5-2)21(17-19-29-3)14-7-6-10-18-25-23-16-11-13-20-12-8-9-15-22(20)23/h8-9,11-13,15-16,21H,4-7,10,14,17-19H2,1-3H3/t21-/m0/s1
InChIKeyDFGIZFJEDWKRRC-NRFANRHFSA-N
XLogP7.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene?
The IUPAC name of 1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene (CID 154721567) is 1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene.
What is the SMILES notation for 1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene?
The canonical SMILES for 1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene is CCOP(=O)(OCC)[C@@H](CCCCCOc1cccc2ccccc12)CCSC.
What is the InChIKey of 1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene?
The InChIKey is DFGIZFJEDWKRRC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H35O4PS/c1-4-26-28(24,27-5-2)21(17-19-29-3)14-7-6-10-18-25-23-16-11-13-20-12-8-9-15-22(20)23/h8-9,11-13,15-16,21H,4-7,10,14,17-19H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene?
1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene has a molecular weight of 438.57 g/mol, XLogP of 7.17, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-diethoxyphosphoryl-8-methylsulfanyloctoxy]naphthalene is sourced from PubChem (CID 154721567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).