1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene

C14H14O5S2 — CID 67568906

IUPAC1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene
SMILESCOc1ccc(CS(=O)(=O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H14O5S2/c1-19-13-9-7-12(8-10-13)11-20(15,16)21(17,18)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyXXKPBYBXNLVFON-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.00
Rot. Bonds5

About 1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene

1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene (PubChem CID 67568906) has the molecular formula C14H14O5S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene
PubChem CID67568906
Molecular FormulaC14H14O5S2
Molecular Weight326.40 g/mol
Exact Mass326.03
IUPAC Name1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene
SMILESCOc1ccc(CS(=O)(=O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H14O5S2/c1-19-13-9-7-12(8-10-13)11-20(15,16)21(17,18)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyXXKPBYBXNLVFON-UHFFFAOYSA-N
XLogP2.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzenesulfonylmethyl)prop-2-enoxymethyl]-4-methoxybenzene
CID 10592693
1-[(E)-3-(benzenesulfonyl)prop-2-enyl]-4-methoxybenzene
CID 138974571
1-(4-methoxyphenyl)-N-(phenylsulfonimidoyl)methanamine
CID 175957833
1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene
CID 10903767
1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
CID 160857986
2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 112779738
(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-2-phenylpropan-2-ol
CID 1474364
N-[(4-methoxyphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1475423
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987
[benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide
CID 139088908
(2R)-1-benzylsulfonyl-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977010
1-(4-methoxyphenyl)-N-(2-methylphenyl)methanesulfonamide
CID 127510090

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene?
The IUPAC name of 1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene (CID 67568906) is 1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene.
What is the SMILES notation for 1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene?
The canonical SMILES for 1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene is COc1ccc(CS(=O)(=O)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene?
The InChIKey is XXKPBYBXNLVFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S2/c1-19-13-9-7-12(8-10-13)11-20(15,16)21(17,18)14-5-3-2-4-6-14/h2-10H,11H2,1H3.
What are the key properties of 1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene?
1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene has a molecular weight of 326.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene is sourced from PubChem (CID 67568906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).