methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate

C7H16O6S3 — CID 58175073

IUPACmethyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate
SMILESCOS(=O)(=O)CCCSCCS(=O)(=O)OC
InChIInChI=1S/C7H16O6S3/c1-12-15(8,9)6-3-4-14-5-7-16(10,11)13-2/h3-7H2,1-2H3
InChIKeyHADUQHUQZHRFHN-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.06
Rot. Bonds9

About methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate

methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate (PubChem CID 58175073) has the molecular formula C7H16O6S3 and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate
PubChem CID58175073
Molecular FormulaC7H16O6S3
Molecular Weight292.40 g/mol
Exact Mass292.01
IUPAC Namemethyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate
SMILESCOS(=O)(=O)CCCSCCS(=O)(=O)OC
InChIInChI=1S/C7H16O6S3/c1-12-15(8,9)6-3-4-14-5-7-16(10,11)13-2/h3-7H2,1-2H3
InChIKeyHADUQHUQZHRFHN-UHFFFAOYSA-N
XLogP0.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 3-methoxypropane-1-sulfonate
CID 59109575
methyl 3-(tert-butylamino)propane-1-sulfonate
CID 88578844
methyl 20-oxoicosane-1-sulfonate
CID 22890276
methyl 10,10,10-trifluorodecane-1-sulfonate
CID 150831281
chloro 3-methylsulfanylpropane-1-sulfonate
CID 54303639
2-(3-ethoxypropylsulfanyl)ethanesulfonic acid
CID 118248625
methyl but-3-yne-1-sulfonate
CID 174694777
methyl 2-methylsulfonyloxyethanesulfonate
CID 170321655
6-(2-methylsulfonylethylsulfanyl)hexan-1-ol
CID 103736336
methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride
CID 6367038
methyl 2-[difluoro(methyl)silyl]ethanesulfonate
CID 174136199
methyl 3-methoxysulfonylpropanoate
CID 11019488

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate?
The IUPAC name of methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate (CID 58175073) is methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate.
What is the SMILES notation for methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate?
The canonical SMILES for methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate is COS(=O)(=O)CCCSCCS(=O)(=O)OC.
What is the InChIKey of methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate?
The InChIKey is HADUQHUQZHRFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S3/c1-12-15(8,9)6-3-4-14-5-7-16(10,11)13-2/h3-7H2,1-2H3.
What are the key properties of methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate?
methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate has a molecular weight of 292.40 g/mol, XLogP of 0.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate is sourced from PubChem (CID 58175073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).