methoxy 3-methylbutyl sulfate

C6H14O5S — CID 175102300

IUPACmethoxy 3-methylbutyl sulfate
SMILESCOOS(=O)(=O)OCCC(C)C
InChIInChI=1S/C6H14O5S/c1-6(2)4-5-10-12(7,8)11-9-3/h6H,4-5H2,1-3H3
InChIKeyRWXGHDNRRUKJLF-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.87
Rot. Bonds6

About methoxy 3-methylbutyl sulfate

methoxy 3-methylbutyl sulfate (PubChem CID 175102300) has the molecular formula C6H14O5S and a molecular weight of 198.24 g/mol. Its IUPAC name is methoxy 3-methylbutyl sulfate.

Molecular Properties

Compound Namemethoxy 3-methylbutyl sulfate
PubChem CID175102300
Molecular FormulaC6H14O5S
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Namemethoxy 3-methylbutyl sulfate
SMILESCOOS(=O)(=O)OCCC(C)C
InChIInChI=1S/C6H14O5S/c1-6(2)4-5-10-12(7,8)11-9-3/h6H,4-5H2,1-3H3
InChIKeyRWXGHDNRRUKJLF-UHFFFAOYSA-N
XLogP0.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl ethanesulfonate
CID 139845432
barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane
CID 173237686
3,3-dihydroxypropyl methyl sulfate
CID 174855888
3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate
CID 90416146
ethane;1-methoxy-3-methylbutane
CID 144580604
3,7-dimethyloctyl methanesulfonate
CID 77230634
3-methyl-1-sulfinatooxybutane;nickel
CID 174369100
O-(3-methylbutyl)hydroxylamine chloride
CID 21205587
3-(3-methylbutoxy)propyl ethanesulfonate
CID 139845315
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
iodo 6,10,14-trimethylpentadecyl sulfate
CID 118398305
ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate
CID 173151092

Frequently Asked Questions

What is the IUPAC name of methoxy 3-methylbutyl sulfate?
The IUPAC name of methoxy 3-methylbutyl sulfate (CID 175102300) is methoxy 3-methylbutyl sulfate.
What is the SMILES notation for methoxy 3-methylbutyl sulfate?
The canonical SMILES for methoxy 3-methylbutyl sulfate is COOS(=O)(=O)OCCC(C)C.
What is the InChIKey of methoxy 3-methylbutyl sulfate?
The InChIKey is RWXGHDNRRUKJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S/c1-6(2)4-5-10-12(7,8)11-9-3/h6H,4-5H2,1-3H3.
What are the key properties of methoxy 3-methylbutyl sulfate?
methoxy 3-methylbutyl sulfate has a molecular weight of 198.24 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy 3-methylbutyl sulfate is sourced from PubChem (CID 175102300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).