3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene

C12H18O4S2 — CID 134443679

IUPAC3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene
SMILESCc1c(C(C)C)ccc(S(C)(=O)=O)c1S(C)(=O)=O
InChIInChI=1S/C12H18O4S2/c1-8(2)10-6-7-11(17(4,13)14)12(9(10)3)18(5,15)16/h6-8H,1-5H3
InChIKeyGNPQARBQVVPZBI-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.93
Rot. Bonds3

About 3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene

3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene (PubChem CID 134443679) has the molecular formula C12H18O4S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene
PubChem CID134443679
Molecular FormulaC12H18O4S2
Molecular Weight290.41 g/mol
Exact Mass290.06
IUPAC Name3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene
SMILESCc1c(C(C)C)ccc(S(C)(=O)=O)c1S(C)(=O)=O
InChIInChI=1S/C12H18O4S2/c1-8(2)10-6-7-11(17(4,13)14)12(9(10)3)18(5,15)16/h6-8H,1-5H3
InChIKeyGNPQARBQVVPZBI-UHFFFAOYSA-N
XLogP1.93
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene
CID 123989601
N-tert-butyl-2-chloro-3-methyl-4-propan-2-ylbenzenesulfonamide
CID 118185549
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfonyl-2-propan-2-ylbenzene
CID 54063332
1-ethyl-2,3-dimethyl-4-propan-2-ylbenzene
CID 145053588
5-methyl-1,2,3-tris(methylsulfonyl)benzene
CID 91380016
2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene
CID 5148851
1-methylsulfonyl-3-propan-2-yl-2-[(Z)-prop-1-enyl]benzene
CID 89302853
ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene
CID 176666270
azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid
CID 173448349
3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid
CID 59746028
2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid
CID 125468442
1,3-dimethyl-2,4-di(propan-2-yl)benzene;ethane
CID 145387685

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene?
The IUPAC name of 3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene (CID 134443679) is 3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene?
The canonical SMILES for 3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene is Cc1c(C(C)C)ccc(S(C)(=O)=O)c1S(C)(=O)=O.
What is the InChIKey of 3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene?
The InChIKey is GNPQARBQVVPZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S2/c1-8(2)10-6-7-11(17(4,13)14)12(9(10)3)18(5,15)16/h6-8H,1-5H3.
What are the key properties of 3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene?
3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene has a molecular weight of 290.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 134443679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).