methylsulfonyl 2-(4-methylsulfonylphenyl)acetate

C10H12O6S2 — CID 91440491

IUPACmethylsulfonyl 2-(4-methylsulfonylphenyl)acetate
SMILESCS(=O)(=O)OC(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H12O6S2/c1-17(12,13)9-5-3-8(4-6-9)7-10(11)16-18(2,14)15/h3-6H,7H2,1-2H3
InChIKeyHHYNNTICIPJWPK-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.14
Rot. Bonds4

About methylsulfonyl 2-(4-methylsulfonylphenyl)acetate

methylsulfonyl 2-(4-methylsulfonylphenyl)acetate (PubChem CID 91440491) has the molecular formula C10H12O6S2 and a molecular weight of 292.33 g/mol. Its IUPAC name is methylsulfonyl 2-(4-methylsulfonylphenyl)acetate.

Molecular Properties

Compound Namemethylsulfonyl 2-(4-methylsulfonylphenyl)acetate
PubChem CID91440491
Molecular FormulaC10H12O6S2
Molecular Weight292.33 g/mol
Exact Mass292.01
IUPAC Namemethylsulfonyl 2-(4-methylsulfonylphenyl)acetate
SMILESCS(=O)(=O)OC(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H12O6S2/c1-17(12,13)9-5-3-8(4-6-9)7-10(11)16-18(2,14)15/h3-6H,7H2,1-2H3
InChIKeyHHYNNTICIPJWPK-UHFFFAOYSA-N
XLogP0.14
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one
CID 63198660
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
N-[1-(4-methylsulfonylphenyl)propan-2-ylidene]hydroxylamine
CID 175084201
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11438271
[1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate
CID 134864134
(4-methylsulfonylphenyl)methyl carbonochloridate
CID 87610432
1-ethyl-4-methylsulfonylbenzene
CID 143759723
N-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139632
N-(3-hydroxypropyl)-2-(4-methylsulfonylphenyl)acetamide
CID 98018394
N-butan-2-yl-2-(4-methylsulfonylphenyl)acetamide
CID 110771263

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 2-(4-methylsulfonylphenyl)acetate?
The IUPAC name of methylsulfonyl 2-(4-methylsulfonylphenyl)acetate (CID 91440491) is methylsulfonyl 2-(4-methylsulfonylphenyl)acetate.
What is the SMILES notation for methylsulfonyl 2-(4-methylsulfonylphenyl)acetate?
The canonical SMILES for methylsulfonyl 2-(4-methylsulfonylphenyl)acetate is CS(=O)(=O)OC(=O)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methylsulfonyl 2-(4-methylsulfonylphenyl)acetate?
The InChIKey is HHYNNTICIPJWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S2/c1-17(12,13)9-5-3-8(4-6-9)7-10(11)16-18(2,14)15/h3-6H,7H2,1-2H3.
What are the key properties of methylsulfonyl 2-(4-methylsulfonylphenyl)acetate?
methylsulfonyl 2-(4-methylsulfonylphenyl)acetate has a molecular weight of 292.33 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 2-(4-methylsulfonylphenyl)acetate is sourced from PubChem (CID 91440491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).