2-methylpropyl 4-methylsulfonylbenzoate

C12H16O4S — CID 19433711

IUPAC2-methylpropyl 4-methylsulfonylbenzoate
SMILESCC(C)COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O4S/c1-9(2)8-16-12(13)10-4-6-11(7-5-10)17(3,14)15/h4-7,9H,8H2,1-3H3
InChIKeyOJLUIAIBYPEVJI-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.90
Rot. Bonds4

About 2-methylpropyl 4-methylsulfonylbenzoate

2-methylpropyl 4-methylsulfonylbenzoate (PubChem CID 19433711) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-methylpropyl 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name2-methylpropyl 4-methylsulfonylbenzoate
PubChem CID19433711
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-methylpropyl 4-methylsulfonylbenzoate
SMILESCC(C)COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O4S/c1-9(2)8-16-12(13)10-4-6-11(7-5-10)17(3,14)15/h4-7,9H,8H2,1-3H3
InChIKeyOJLUIAIBYPEVJI-UHFFFAOYSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
2-methylpropyl 4-aminobenzoate
CID 23616374
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2665456
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
2-methylpropyl 4-(benzenesulfonamido)benzoate
CID 805921
2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
CID 101210960
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-benzhydryloxyethyl 4-methylsulfonylbenzoate
CID 31523676

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methylsulfonylbenzoate?
The IUPAC name of 2-methylpropyl 4-methylsulfonylbenzoate (CID 19433711) is 2-methylpropyl 4-methylsulfonylbenzoate.
What is the SMILES notation for 2-methylpropyl 4-methylsulfonylbenzoate?
The canonical SMILES for 2-methylpropyl 4-methylsulfonylbenzoate is CC(C)COC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methylpropyl 4-methylsulfonylbenzoate?
The InChIKey is OJLUIAIBYPEVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9(2)8-16-12(13)10-4-6-11(7-5-10)17(3,14)15/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-methylpropyl 4-methylsulfonylbenzoate?
2-methylpropyl 4-methylsulfonylbenzoate has a molecular weight of 256.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methylsulfonylbenzoate is sourced from PubChem (CID 19433711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).