3-methylsulfonylbutyl methanesulfonate

C6H14O5S2 — CID 90482077

IUPAC3-methylsulfonylbutyl methanesulfonate
SMILESCC(CCOS(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C6H14O5S2/c1-6(12(2,7)8)4-5-11-13(3,9)10/h6H,4-5H2,1-3H3
InChIKeyONGLKJHHJOQJPH-UHFFFAOYSA-N
MW230.31 g/mol
LogP-0.21
Rot. Bonds5

About 3-methylsulfonylbutyl methanesulfonate

3-methylsulfonylbutyl methanesulfonate (PubChem CID 90482077) has the molecular formula C6H14O5S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-methylsulfonylbutyl methanesulfonate.

Molecular Properties

Compound Name3-methylsulfonylbutyl methanesulfonate
PubChem CID90482077
Molecular FormulaC6H14O5S2
Molecular Weight230.31 g/mol
Exact Mass230.03
IUPAC Name3-methylsulfonylbutyl methanesulfonate
SMILESCC(CCOS(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C6H14O5S2/c1-6(12(2,7)8)4-5-11-13(3,9)10/h6H,4-5H2,1-3H3
InChIKeyONGLKJHHJOQJPH-UHFFFAOYSA-N
XLogP-0.21
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Potassium 3-[(ethoxythioxomethyl)thio]propanesulphonate
CID 23662582
3-(Methylsulfanyl)propyl methanesulfonate
CID 22931856
(3-Butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate
CID 90674486
2,3-Bis(methylsulfonyl)propan-1-ol
CID 54463272
4-Dimethane sulfonyl-oxybutane
CID 87901824
1-Propanesulfonic acid, 3-((ethoxythioxomethyl)thio)-
CID 3022600
3-Methylsulfonylpropyl trifluoromethanesulfonate
CID 14868730
O-Ethyl S-(3-sulphopropyl) dithiocarbonate, sodium salt
CID 44149802
1-(Trifluoromethylsulfonyl)butyl trifluoromethanesulfonate
CID 175333988
Sulfolanyl thiosulfonate
CID 129783072
3-(Methylsulfonyl)propyl methanesulfonate
CID 10262758
(4-Methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate
CID 14634095

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylbutyl methanesulfonate?
The IUPAC name of 3-methylsulfonylbutyl methanesulfonate (CID 90482077) is 3-methylsulfonylbutyl methanesulfonate.
What is the SMILES notation for 3-methylsulfonylbutyl methanesulfonate?
The canonical SMILES for 3-methylsulfonylbutyl methanesulfonate is CC(CCOS(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of 3-methylsulfonylbutyl methanesulfonate?
The InChIKey is ONGLKJHHJOQJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S2/c1-6(12(2,7)8)4-5-11-13(3,9)10/h6H,4-5H2,1-3H3.
What are the key properties of 3-methylsulfonylbutyl methanesulfonate?
3-methylsulfonylbutyl methanesulfonate has a molecular weight of 230.31 g/mol, XLogP of -0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylbutyl methanesulfonate is sourced from PubChem (CID 90482077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).