potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate

C15H15KO5S2 — CID 102506538

IUPACpotassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate
SMILESCOc1ccc(CS(=O)c2ccc(CS(=O)(=O)[O-])cc2)cc1.[K+]
InChIInChI=1S/C15H16O5S2.K/c1-20-14-6-2-12(3-7-14)10-21(16)15-8-4-13(5-9-15)11-22(17,18)19;/h2-9H,10-11H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyFMZBBADOVMXJPM-UHFFFAOYSA-M
MW378.51 g/mol
LogP-0.95
Rot. Bonds6

About potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate

potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate (PubChem CID 102506538) has the molecular formula C15H15KO5S2 and a molecular weight of 378.51 g/mol. Its IUPAC name is potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate.

Molecular Properties

Compound Namepotassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate
PubChem CID102506538
Molecular FormulaC15H15KO5S2
Molecular Weight378.51 g/mol
Exact Mass378.00
IUPAC Namepotassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate
SMILESCOc1ccc(CS(=O)c2ccc(CS(=O)(=O)[O-])cc2)cc1.[K+]
InChIInChI=1S/C15H16O5S2.K/c1-20-14-6-2-12(3-7-14)10-21(16)15-8-4-13(5-9-15)11-22(17,18)19;/h2-9H,10-11H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyFMZBBADOVMXJPM-UHFFFAOYSA-M
XLogP-0.95
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
CID 64927206
4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 60710231
1,2,3-trimethoxy-5-[(4-methoxyphenyl)methylsulfinyl]benzene
CID 10215306
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267
2-[(4-methoxyphenyl)methylsulfinyl]-6-methylaniline
CID 81186594
5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 51550617
1-(ethylsulfinylmethyl)-4-methoxybenzene
CID 11074368
1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
CID 160857986
2-[(R)-(4-methoxyphenyl)methylsulfinyl]-4,6-dimethyl-3-(4-methylphenyl)sulfonylpyridine
CID 35549148
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987

Frequently Asked Questions

What is the IUPAC name of potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate?
The IUPAC name of potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate (CID 102506538) is potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate.
What is the SMILES notation for potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate?
The canonical SMILES for potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate is COc1ccc(CS(=O)c2ccc(CS(=O)(=O)[O-])cc2)cc1.[K+].
What is the InChIKey of potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate?
The InChIKey is FMZBBADOVMXJPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16O5S2.K/c1-20-14-6-2-12(3-7-14)10-21(16)15-8-4-13(5-9-15)11-22(17,18)19;/h2-9H,10-11H2,1H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate?
potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate has a molecular weight of 378.51 g/mol, XLogP of -0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate is sourced from PubChem (CID 102506538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).