6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate

C21H46O6S — CID 118575706

IUPAC6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate
SMILESCCCCOCCCCCCO.CCCCOCCCCCCOS(C)(=O)=O
InChIInChI=1S/C11H24O4S.C10H22O2/c1-3-4-9-14-10-7-5-6-8-11-15-16(2,12)13;1-2-3-9-12-10-7-5-4-6-8-11/h3-11H2,1-2H3;11H,2-10H2,1H3
InChIKeyAYFSOIDGKXHVQL-UHFFFAOYSA-N
MW426.66 g/mol
LogP4.70
Rot. Bonds20

About 6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate

6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate (PubChem CID 118575706) has the molecular formula C21H46O6S and a molecular weight of 426.66 g/mol. Its IUPAC name is 6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate.

Molecular Properties

Compound Name6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate
PubChem CID118575706
Molecular FormulaC21H46O6S
Molecular Weight426.66 g/mol
Exact Mass426.30
IUPAC Name6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate
SMILESCCCCOCCCCCCO.CCCCOCCCCCCOS(C)(=O)=O
InChIInChI=1S/C11H24O4S.C10H22O2/c1-3-4-9-14-10-7-5-6-8-11-15-16(2,12)13;1-2-3-9-12-10-7-5-4-6-8-11/h3-11H2,1-2H3;11H,2-10H2,1H3
InChIKeyAYFSOIDGKXHVQL-UHFFFAOYSA-N
XLogP4.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.66
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-hydroxypentyl methanesulfonate
CID 19894604
1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate
CID 157496214
2-(2-hexadecoxyethoxy)ethyl methanesulfonate
CID 174987628
5-octoxypentan-1-ol
CID 22407981
9-nonoxynonan-1-ol
CID 57318642
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
8-ethoxyoctyl methanesulfonate
CID 139711328
methane;pentyl methanesulfonate
CID 158804088
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
2-butoxyethyl methanesulfonate;2-prop-2-enoxyethanol;2-prop-2-enoxyethyl methanesulfonate
CID 159515193
butan-1-ol;1-butoxybutane
CID 19700093

Frequently Asked Questions

What is the IUPAC name of 6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate?
The IUPAC name of 6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate (CID 118575706) is 6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate.
What is the SMILES notation for 6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate?
The canonical SMILES for 6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate is CCCCOCCCCCCO.CCCCOCCCCCCOS(C)(=O)=O.
What is the InChIKey of 6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate?
The InChIKey is AYFSOIDGKXHVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O4S.C10H22O2/c1-3-4-9-14-10-7-5-6-8-11-15-16(2,12)13;1-2-3-9-12-10-7-5-4-6-8-11/h3-11H2,1-2H3;11H,2-10H2,1H3.
What are the key properties of 6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate?
6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate has a molecular weight of 426.66 g/mol, XLogP of 4.70, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate is sourced from PubChem (CID 118575706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).