1-methylsulfonyl-3-propan-2-ylsulfonylbenzene

C10H14O4S2 — CID 12763283

IUPAC1-methylsulfonyl-3-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C10H14O4S2/c1-8(2)16(13,14)10-6-4-5-9(7-10)15(3,11)12/h4-8H,1-3H3
InChIKeyQQBQJPBLHZRNAI-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.27
Rot. Bonds3

About 1-methylsulfonyl-3-propan-2-ylsulfonylbenzene

1-methylsulfonyl-3-propan-2-ylsulfonylbenzene (PubChem CID 12763283) has the molecular formula C10H14O4S2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-methylsulfonyl-3-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-methylsulfonyl-3-propan-2-ylsulfonylbenzene
PubChem CID12763283
Molecular FormulaC10H14O4S2
Molecular Weight262.35 g/mol
Exact Mass262.03
IUPAC Name1-methylsulfonyl-3-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C10H14O4S2/c1-8(2)16(13,14)10-6-4-5-9(7-10)15(3,11)12/h4-8H,1-3H3
InChIKeyQQBQJPBLHZRNAI-UHFFFAOYSA-N
XLogP1.27
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
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1-(3-propan-2-ylsulfonylphenyl)pyrrolidine
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1-methylsulfonyl-3-pent-4-en-2-ylbenzene
CID 83926488
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454
3-(3-propan-2-ylsulfonylphenyl)butanoic acid
CID 83957493
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 105017402
(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134
1,2-dimethyl-4-propan-2-ylsulfonylbenzene
CID 58551166

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-propan-2-ylsulfonylbenzene?
The IUPAC name of 1-methylsulfonyl-3-propan-2-ylsulfonylbenzene (CID 12763283) is 1-methylsulfonyl-3-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1-methylsulfonyl-3-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1-methylsulfonyl-3-propan-2-ylsulfonylbenzene is CC(C)S(=O)(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-methylsulfonyl-3-propan-2-ylsulfonylbenzene?
The InChIKey is QQBQJPBLHZRNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S2/c1-8(2)16(13,14)10-6-4-5-9(7-10)15(3,11)12/h4-8H,1-3H3.
What are the key properties of 1-methylsulfonyl-3-propan-2-ylsulfonylbenzene?
1-methylsulfonyl-3-propan-2-ylsulfonylbenzene has a molecular weight of 262.35 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 12763283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).