[(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate

C17H36O8S3 — CID 98520734

IUPAC[(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate
SMILESCCCCCCCCCCCS(=O)(=O)[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C17H36O8S3/c1-4-5-6-7-8-9-10-11-12-15-28(22,23)17(16-25-27(3,20)21)13-14-24-26(2,18)19/h17H,4-16H2,1-3H3/t17-/m1/s1
InChIKeyGCBRRUXBXXTQHR-QGZVFWFLSA-N
MW464.67 g/mol
LogP2.64
Rot. Bonds18

About [(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate

[(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate (PubChem CID 98520734) has the molecular formula C17H36O8S3 and a molecular weight of 464.67 g/mol. Its IUPAC name is [(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate
PubChem CID98520734
Molecular FormulaC17H36O8S3
Molecular Weight464.67 g/mol
Exact Mass464.16
IUPAC Name[(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate
SMILESCCCCCCCCCCCS(=O)(=O)[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C17H36O8S3/c1-4-5-6-7-8-9-10-11-12-15-28(22,23)17(16-25-27(3,20)21)13-14-24-26(2,18)19/h17H,4-16H2,1-3H3/t17-/m1/s1
InChIKeyGCBRRUXBXXTQHR-QGZVFWFLSA-N
XLogP2.64
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.67
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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CID 20578420
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
2-octyldodecyl methanesulfonate
CID 19905964
[(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate
CID 98531443
1-pentan-3-ylsulfonyldodecane
CID 90977253
2-fluorodecyl methanesulfonate
CID 18945857
methane;pentyl methanesulfonate
CID 158804088
(4-methoxy-3-octadecoxypentyl) methanesulfonate
CID 173396744
(2-ethoxy-3-hexadecoxypropyl) methanesulfonate
CID 19965693
azane;N,N-dimethylmethanamine;octadecyl methanesulfonate
CID 174627286
2-(2-hexadecoxyethoxy)ethyl methanesulfonate
CID 174987628
[(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate
CID 98094946

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate?
The IUPAC name of [(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate (CID 98520734) is [(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate.
What is the SMILES notation for [(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate?
The canonical SMILES for [(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate is CCCCCCCCCCCS(=O)(=O)[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O.
What is the InChIKey of [(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate?
The InChIKey is GCBRRUXBXXTQHR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H36O8S3/c1-4-5-6-7-8-9-10-11-12-15-28(22,23)17(16-25-27(3,20)21)13-14-24-26(2,18)19/h17H,4-16H2,1-3H3/t17-/m1/s1.
What are the key properties of [(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate?
[(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate has a molecular weight of 464.67 g/mol, XLogP of 2.64, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate is sourced from PubChem (CID 98520734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).