1-[bis(methylsulfonyl)methylsulfonyl]octadecane

C21H44O6S3 — CID 153470196

IUPAC1-[bis(methylsulfonyl)methylsulfonyl]octadecane
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)C(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C21H44O6S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(26,27)21(28(2,22)23)29(3,24)25/h21H,4-20H2,1-3H3
InChIKeyXILVCBCTAFWQTH-UHFFFAOYSA-N
MW488.78 g/mol
LogP5.04
Rot. Bonds20

About 1-[bis(methylsulfonyl)methylsulfonyl]octadecane

1-[bis(methylsulfonyl)methylsulfonyl]octadecane (PubChem CID 153470196) has the molecular formula C21H44O6S3 and a molecular weight of 488.78 g/mol. Its IUPAC name is 1-[bis(methylsulfonyl)methylsulfonyl]octadecane.

Molecular Properties

Compound Name1-[bis(methylsulfonyl)methylsulfonyl]octadecane
PubChem CID153470196
Molecular FormulaC21H44O6S3
Molecular Weight488.78 g/mol
Exact Mass488.23
IUPAC Name1-[bis(methylsulfonyl)methylsulfonyl]octadecane
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)C(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C21H44O6S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(26,27)21(28(2,22)23)29(3,24)25/h21H,4-20H2,1-3H3
InChIKeyXILVCBCTAFWQTH-UHFFFAOYSA-N
XLogP5.04
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.78
LogP ≤ 55.04
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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Related Compounds

1-propan-2-ylsulfonylhexane
CID 59079246
1-pentan-3-ylsulfonyldodecane
CID 90977253
1-methylsulfonylnonane
CID 19089493
heptane;methylsulfonylmethane
CID 176706405
1-butan-2-ylsulfonylpentane
CID 159645630
2,3-bis(octylsulfonyl)butanedioic acid
CID 140975945
1-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
trihexyl(methyl)-λ4-sulfane
CID 138739733
2-octylsulfonylpropanoate
CID 57360053
2-octadecylsulfonylpropanoic acid
CID 22623737
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693

Frequently Asked Questions

What is the IUPAC name of 1-[bis(methylsulfonyl)methylsulfonyl]octadecane?
The IUPAC name of 1-[bis(methylsulfonyl)methylsulfonyl]octadecane (CID 153470196) is 1-[bis(methylsulfonyl)methylsulfonyl]octadecane.
What is the SMILES notation for 1-[bis(methylsulfonyl)methylsulfonyl]octadecane?
The canonical SMILES for 1-[bis(methylsulfonyl)methylsulfonyl]octadecane is CCCCCCCCCCCCCCCCCCS(=O)(=O)C(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of 1-[bis(methylsulfonyl)methylsulfonyl]octadecane?
The InChIKey is XILVCBCTAFWQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O6S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(26,27)21(28(2,22)23)29(3,24)25/h21H,4-20H2,1-3H3.
What are the key properties of 1-[bis(methylsulfonyl)methylsulfonyl]octadecane?
1-[bis(methylsulfonyl)methylsulfonyl]octadecane has a molecular weight of 488.78 g/mol, XLogP of 5.04, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(methylsulfonyl)methylsulfonyl]octadecane is sourced from PubChem (CID 153470196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).