2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate

C42H84O5S5 — CID 170331864

IUPAC2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
SMILESCCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCCC)OCC(CCOS(C)(=O)=O)O1
InChIInChI=1S/C42H84O5S5/c1-4-6-8-10-14-20-26-34-48-39-50-36-28-22-16-12-18-24-31-42(45-38-41(47-42)30-33-46-52(3,43)44)32-25-19-13-17-23-29-37-51-40-49-35-27-21-15-11-9-7-5-2/h41H,4-40H2,1-3H3
InChIKeyBSTBUHCNYHUMHU-UHFFFAOYSA-N
MW829.46 g/mol
LogP14.27
Rot. Bonds42

About 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate

2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate (PubChem CID 170331864) has the molecular formula C42H84O5S5 and a molecular weight of 829.46 g/mol. Its IUPAC name is 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
PubChem CID170331864
Molecular FormulaC42H84O5S5
Molecular Weight829.46 g/mol
Exact Mass828.49
IUPAC Name2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
SMILESCCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCCC)OCC(CCOS(C)(=O)=O)O1
InChIInChI=1S/C42H84O5S5/c1-4-6-8-10-14-20-26-34-48-39-50-36-28-22-16-12-18-24-31-42(45-38-41(47-42)30-33-46-52(3,43)44)32-25-19-13-17-23-29-37-51-40-49-35-27-21-15-11-9-7-5-2/h41H,4-40H2,1-3H3
InChIKeyBSTBUHCNYHUMHU-UHFFFAOYSA-N
XLogP14.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.46
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate (CID 170331864) is 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate is CCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCCC)OCC(CCOS(C)(=O)=O)O1.
What is the InChIKey of 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The InChIKey is BSTBUHCNYHUMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84O5S5/c1-4-6-8-10-14-20-26-34-48-39-50-36-28-22-16-12-18-24-31-42(45-38-41(47-42)30-33-46-52(3,43)44)32-25-19-13-17-23-29-37-51-40-49-35-27-21-15-11-9-7-5-2/h41H,4-40H2,1-3H3.
What are the key properties of 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate has a molecular weight of 829.46 g/mol, XLogP of 14.27, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 170331864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).