methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol

C25H25NO5S — CID 86743875

IUPACmethanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol
SMILESCS(=O)(=O)O.OCc1cccc(Cc2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C24H21NO2.CH4O3S/c26-16-20-5-3-4-19(15-20)14-18-8-12-23(13-9-18)27-17-22-11-10-21-6-1-2-7-24(21)25-22;1-5(2,3)4/h1-13,15,26H,14,16-17H2;1H3,(H,2,3,4)
InChIKeyUKDZOXAYNBKKIU-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.40
Rot. Bonds6

About methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol

methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol (PubChem CID 86743875) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol.

Molecular Properties

Compound Namemethanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol
PubChem CID86743875
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Namemethanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol
SMILESCS(=O)(=O)O.OCc1cccc(Cc2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C24H21NO2.CH4O3S/c26-16-20-5-3-4-19(15-20)14-18-8-12-23(13-9-18)27-17-22-11-10-21-6-1-2-7-24(21)25-22;1-5(2,3)4/h1-13,15,26H,14,16-17H2;1H3,(H,2,3,4)
InChIKeyUKDZOXAYNBKKIU-UHFFFAOYSA-N
XLogP4.40
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate
CID 152710097
4-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]benzoyl chloride
CID 19856159
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 66579769
acetamide;3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 22616056
2-[[4-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]phenoxy]methyl]quinoline
CID 142083930
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
2-[[4-[[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]methyl]phenoxy]methyl]quinoline
CID 19856224
sodium;hydride;7-(quinolin-2-ylmethoxy)naphthalene-1-sulfonic acid
CID 173321253
(2-methoxy-2-oxoethyl) 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 14500249
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol?
The IUPAC name of methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol (CID 86743875) is methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol.
What is the SMILES notation for methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol?
The canonical SMILES for methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol is CS(=O)(=O)O.OCc1cccc(Cc2ccc(OCc3ccc4ccccc4n3)cc2)c1.
What is the InChIKey of methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol?
The InChIKey is UKDZOXAYNBKKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2.CH4O3S/c26-16-20-5-3-4-19(15-20)14-18-8-12-23(13-9-18)27-17-22-11-10-21-6-1-2-7-24(21)25-22;1-5(2,3)4/h1-13,15,26H,14,16-17H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol?
methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol has a molecular weight of 451.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol is sourced from PubChem (CID 86743875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).