methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate

C16H23ClN2O6S2 — CID 159164683

IUPACmethanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate
SMILESCS(=O)(=O)Cl.Cc1ccc(CO)nc1.Cc1ccc(COS(C)(=O)=O)nc1
InChIInChI=1S/C8H11NO3S.C7H9NO.CH3ClO2S/c1-7-3-4-8(9-5-7)6-12-13(2,10)11;1-6-2-3-7(5-9)8-4-6;1-5(2,3)4/h3-5H,6H2,1-2H3;2-4,9H,5H2,1H3;1H3
InChIKeyKKXQAHXEIQDWMS-UHFFFAOYSA-N
MW438.96 g/mol
LogP1.93
Rot. Bonds4

About methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate

methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate (PubChem CID 159164683) has the molecular formula C16H23ClN2O6S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate.

Molecular Properties

Compound Namemethanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate
PubChem CID159164683
Molecular FormulaC16H23ClN2O6S2
Molecular Weight438.96 g/mol
Exact Mass438.07
IUPAC Namemethanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate
SMILESCS(=O)(=O)Cl.Cc1ccc(CO)nc1.Cc1ccc(COS(C)(=O)=O)nc1
InChIInChI=1S/C8H11NO3S.C7H9NO.CH3ClO2S/c1-7-3-4-8(9-5-7)6-12-13(2,10)11;1-6-2-3-7(5-9)8-4-6;1-5(2,3)4/h3-5H,6H2,1-2H3;2-4,9H,5H2,1H3;1H3
InChIKeyKKXQAHXEIQDWMS-UHFFFAOYSA-N
XLogP1.93
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate?
The IUPAC name of methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate (CID 159164683) is methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate.
What is the SMILES notation for methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate?
The canonical SMILES for methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate is CS(=O)(=O)Cl.Cc1ccc(CO)nc1.Cc1ccc(COS(C)(=O)=O)nc1.
What is the InChIKey of methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate?
The InChIKey is KKXQAHXEIQDWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S.C7H9NO.CH3ClO2S/c1-7-3-4-8(9-5-7)6-12-13(2,10)11;1-6-2-3-7(5-9)8-4-6;1-5(2,3)4/h3-5H,6H2,1-2H3;2-4,9H,5H2,1H3;1H3.
What are the key properties of methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate?
methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate has a molecular weight of 438.96 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonyl chloride;(5-methyl-2-pyridinyl)methanol;(5-methyl-2-pyridinyl)methyl methanesulfonate is sourced from PubChem (CID 159164683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).