[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate

C13H22O4S2 — CID 139975020

IUPAC[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)OS(C)(C)Cc1ccc(OC)cc1
InChIInChI=1S/C13H22O4S2/c1-5-10-19(14,15)17-18(3,4)11-12-6-8-13(16-2)9-7-12/h6-9H,5,10-11H2,1-4H3
InChIKeyRWXSDJRKJCDWEI-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.93
Rot. Bonds7

About [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate

[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate (PubChem CID 139975020) has the molecular formula C13H22O4S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate.

Molecular Properties

Compound Name[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate
PubChem CID139975020
Molecular FormulaC13H22O4S2
Molecular Weight306.45 g/mol
Exact Mass306.10
IUPAC Name[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)OS(C)(C)Cc1ccc(OC)cc1
InChIInChI=1S/C13H22O4S2/c1-5-10-19(14,15)17-18(3,4)11-12-6-8-13(16-2)9-7-12/h6-9H,5,10-11H2,1-4H3
InChIKeyRWXSDJRKJCDWEI-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 139975146
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987
1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
CID 160857986
ethanamine;1-methoxy-4-propylbenzene
CID 19382800
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene
CID 21323907
ethane;1-methoxy-4-propylbenzene
CID 142085762
1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene
CID 67568906
N-[4-(4-methoxyanilino)phenyl]propane-1-sulfonamide
CID 112987552
[3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate
CID 21102713
1-butylsulfonyl-4-methoxybenzene
CID 12696371
N-[(4-methoxyphenyl)methylsulfamoyl]propan-1-amine
CID 110410258

Frequently Asked Questions

What is the IUPAC name of [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate?
The IUPAC name of [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate (CID 139975020) is [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate.
What is the SMILES notation for [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate?
The canonical SMILES for [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate is CCCS(=O)(=O)OS(C)(C)Cc1ccc(OC)cc1.
What is the InChIKey of [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate?
The InChIKey is RWXSDJRKJCDWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S2/c1-5-10-19(14,15)17-18(3,4)11-12-6-8-13(16-2)9-7-12/h6-9H,5,10-11H2,1-4H3.
What are the key properties of [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate?
[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate has a molecular weight of 306.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate is sourced from PubChem (CID 139975020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).