(2-ethoxy-3-hexadecoxypropyl) methanesulfonate

C22H46O5S — CID 19965693

IUPAC(2-ethoxy-3-hexadecoxypropyl) methanesulfonate
SMILESCCCCCCCCCCCCCCCCOCC(COS(C)(=O)=O)OCC
InChIInChI=1S/C22H46O5S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22(26-5-2)21-27-28(3,23)24/h22H,4-21H2,1-3H3
InChIKeyBGMYHQGMFNMARV-UHFFFAOYSA-N
MW422.67 g/mol
LogP5.87
Rot. Bonds22

About (2-ethoxy-3-hexadecoxypropyl) methanesulfonate

(2-ethoxy-3-hexadecoxypropyl) methanesulfonate (PubChem CID 19965693) has the molecular formula C22H46O5S and a molecular weight of 422.67 g/mol. Its IUPAC name is (2-ethoxy-3-hexadecoxypropyl) methanesulfonate.

Molecular Properties

Compound Name(2-ethoxy-3-hexadecoxypropyl) methanesulfonate
PubChem CID19965693
Molecular FormulaC22H46O5S
Molecular Weight422.67 g/mol
Exact Mass422.31
IUPAC Name(2-ethoxy-3-hexadecoxypropyl) methanesulfonate
SMILESCCCCCCCCCCCCCCCCOCC(COS(C)(=O)=O)OCC
InChIInChI=1S/C22H46O5S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22(26-5-2)21-27-28(3,23)24/h22H,4-21H2,1-3H3
InChIKeyBGMYHQGMFNMARV-UHFFFAOYSA-N
XLogP5.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.67
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate
CID 98094946
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
[(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate
CID 86678303
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
2-(2-hexadecoxyethoxy)ethyl methanesulfonate
CID 174987628
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
N-(3-decoxy-2-ethoxypropyl)formamide
CID 156583393
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
1-(2-ethoxy-3-isocyanopropoxy)decane
CID 156583387
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3-hexadecoxypropyl) methanesulfonate?
The IUPAC name of (2-ethoxy-3-hexadecoxypropyl) methanesulfonate (CID 19965693) is (2-ethoxy-3-hexadecoxypropyl) methanesulfonate.
What is the SMILES notation for (2-ethoxy-3-hexadecoxypropyl) methanesulfonate?
The canonical SMILES for (2-ethoxy-3-hexadecoxypropyl) methanesulfonate is CCCCCCCCCCCCCCCCOCC(COS(C)(=O)=O)OCC.
What is the InChIKey of (2-ethoxy-3-hexadecoxypropyl) methanesulfonate?
The InChIKey is BGMYHQGMFNMARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O5S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22(26-5-2)21-27-28(3,23)24/h22H,4-21H2,1-3H3.
What are the key properties of (2-ethoxy-3-hexadecoxypropyl) methanesulfonate?
(2-ethoxy-3-hexadecoxypropyl) methanesulfonate has a molecular weight of 422.67 g/mol, XLogP of 5.87, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-hexadecoxypropyl) methanesulfonate is sourced from PubChem (CID 19965693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).