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

C40H80O5S5 — CID 170331949

IUPAC2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
SMILESCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCC)OCC(CCOS(C)(=O)=O)O1
InChIInChI=1S/C40H80O5S5/c1-4-6-8-10-18-24-32-46-37-48-34-26-20-14-12-16-22-29-40(43-36-39(45-40)28-31-44-50(3,41)42)30-23-17-13-15-21-27-35-49-38-47-33-25-19-11-9-7-5-2/h39H,4-38H2,1-3H3
InChIKeyBRIOWAXLSNNIJQ-UHFFFAOYSA-N
MW801.41 g/mol
LogP13.49
Rot. Bonds40

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

2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate (PubChem CID 170331949) has the molecular formula C40H80O5S5 and a molecular weight of 801.41 g/mol. Its IUPAC name is 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
PubChem CID170331949
Molecular FormulaC40H80O5S5
Molecular Weight801.41 g/mol
Exact Mass800.46
IUPAC Name2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
SMILESCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCC)OCC(CCOS(C)(=O)=O)O1
InChIInChI=1S/C40H80O5S5/c1-4-6-8-10-18-24-32-46-37-48-34-26-20-14-12-16-22-29-40(43-36-39(45-40)28-31-44-50(3,41)42)30-23-17-13-15-21-27-35-49-38-47-33-25-19-11-9-7-5-2/h39H,4-38H2,1-3H3
InChIKeyBRIOWAXLSNNIJQ-UHFFFAOYSA-N
XLogP13.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.41
LogP ≤ 513.49
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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Related Compounds

2,2-Di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane
CID 152708201
2-[2,2-Bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 166138255
4-(2-Methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 166138271
2-[2,2-Bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 166138278
4-(2-Methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 166138286
2-[2,2-Bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 170331864
4-Ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 170331894
2-[2,2-Bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 170331936
2-[2,2-Bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 170331939
4-Ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 170331945
2,2-Bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane
CID 170383348
2-[2,2-Bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 170383448

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate (CID 170331949) is 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate is CCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCC)OCC(CCOS(C)(=O)=O)O1.
What is the InChIKey of 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The InChIKey is BRIOWAXLSNNIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O5S5/c1-4-6-8-10-18-24-32-46-37-48-34-26-20-14-12-16-22-29-40(43-36-39(45-40)28-31-44-50(3,41)42)30-23-17-13-15-21-27-35-49-38-47-33-25-19-11-9-7-5-2/h39H,4-38H2,1-3H3.
What are the key properties of 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate has a molecular weight of 801.41 g/mol, XLogP of 13.49, 40 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-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 170331949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).