methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate

C18H39ClN2O10S2 — CID 161173837

IUPACmethanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)Cl.CS(=O)(=O)OCCOCCN1CCOCC1.OCCOCCN1CCOCC1
InChIInChI=1S/C9H19NO5S.C8H17NO3.CH3ClO2S/c1-16(11,12)15-9-8-14-7-4-10-2-5-13-6-3-10;10-4-8-12-7-3-9-1-5-11-6-2-9;1-5(2,3)4/h2-9H2,1H3;10H,1-8H2;1H3
InChIKeyURNQZAAPAVPUDZ-UHFFFAOYSA-N
MW543.10 g/mol
LogP-1.18
Rot. Bonds12

About methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate

methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate (PubChem CID 161173837) has the molecular formula C18H39ClN2O10S2 and a molecular weight of 543.10 g/mol. Its IUPAC name is methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate.

Molecular Properties

Compound Namemethanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate
PubChem CID161173837
Molecular FormulaC18H39ClN2O10S2
Molecular Weight543.10 g/mol
Exact Mass542.17
IUPAC Namemethanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)Cl.CS(=O)(=O)OCCOCCN1CCOCC1.OCCOCCN1CCOCC1
InChIInChI=1S/C9H19NO5S.C8H17NO3.CH3ClO2S/c1-16(11,12)15-9-8-14-7-4-10-2-5-13-6-3-10;10-4-8-12-7-3-9-1-5-11-6-2-9;1-5(2,3)4/h2-9H2,1H3;10H,1-8H2;1H3
InChIKeyURNQZAAPAVPUDZ-UHFFFAOYSA-N
XLogP-1.18
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.10
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate?
The IUPAC name of methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate (CID 161173837) is methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate.
What is the SMILES notation for methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate?
The canonical SMILES for methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate is CS(=O)(=O)Cl.CS(=O)(=O)OCCOCCN1CCOCC1.OCCOCCN1CCOCC1.
What is the InChIKey of methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate?
The InChIKey is URNQZAAPAVPUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S.C8H17NO3.CH3ClO2S/c1-16(11,12)15-9-8-14-7-4-10-2-5-13-6-3-10;10-4-8-12-7-3-9-1-5-11-6-2-9;1-5(2,3)4/h2-9H2,1H3;10H,1-8H2;1H3.
What are the key properties of methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate?
methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate has a molecular weight of 543.10 g/mol, XLogP of -1.18, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate is sourced from PubChem (CID 161173837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).