2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate

C26H30O8S2 — CID 178028126

IUPAC2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate
SMILESCS(=O)OCCOc1ccc2ccccc2c1-c1c(OCCOS(C)=O)ccc2ccccc12.O.O
InChIInChI=1S/C26H26O6S2.2H2O/c1-33(27)31-17-15-29-23-13-11-19-7-3-5-9-21(19)25(23)26-22-10-6-4-8-20(22)12-14-24(26)30-16-18-32-34(2)28;;/h3-14H,15-18H2,1-2H3;2*1H2
InChIKeyAYNLAWSRPRLHED-UHFFFAOYSA-N
MW534.65 g/mol
LogP3.39
Rot. Bonds11

About 2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate

2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate (PubChem CID 178028126) has the molecular formula C26H30O8S2 and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate.

Molecular Properties

Compound Name2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate
PubChem CID178028126
Molecular FormulaC26H30O8S2
Molecular Weight534.65 g/mol
Exact Mass534.14
IUPAC Name2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate
SMILESCS(=O)OCCOc1ccc2ccccc2c1-c1c(OCCOS(C)=O)ccc2ccccc12.O.O
InChIInChI=1S/C26H26O6S2.2H2O/c1-33(27)31-17-15-29-23-13-11-19-7-3-5-9-21(19)25(23)26-22-10-6-4-8-20(22)12-14-24(26)30-16-18-32-34(2)28;;/h3-14H,15-18H2,1-2H3;2*1H2
InChIKeyAYNLAWSRPRLHED-UHFFFAOYSA-N
XLogP3.39
TPSA134.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate?
The IUPAC name of 2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate (CID 178028126) is 2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate.
What is the SMILES notation for 2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate?
The canonical SMILES for 2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate is CS(=O)OCCOc1ccc2ccccc2c1-c1c(OCCOS(C)=O)ccc2ccccc12.O.O.
What is the InChIKey of 2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate?
The InChIKey is AYNLAWSRPRLHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6S2.2H2O/c1-33(27)31-17-15-29-23-13-11-19-7-3-5-9-21(19)25(23)26-22-10-6-4-8-20(22)12-14-24(26)30-16-18-32-34(2)28;;/h3-14H,15-18H2,1-2H3;2*1H2.
What are the key properties of 2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate?
2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate has a molecular weight of 534.65 g/mol, XLogP of 3.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methylsulfinyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethyl methanesulfinate;dihydrate is sourced from PubChem (CID 178028126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).