4-(3-methylsulfonylbenzoyl)oxybutanoic acid

C12H14O6S — CID 126727208

IUPAC4-(3-methylsulfonylbenzoyl)oxybutanoic acid
SMILESCS(=O)(=O)c1cccc(C(=O)OCCCC(=O)O)c1
InChIInChI=1S/C12H14O6S/c1-19(16,17)10-5-2-4-9(8-10)12(15)18-7-3-6-11(13)14/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)
InChIKeyLHNBNPDZALUVHZ-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.11
Rot. Bonds6

About 4-(3-methylsulfonylbenzoyl)oxybutanoic acid

4-(3-methylsulfonylbenzoyl)oxybutanoic acid (PubChem CID 126727208) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-(3-methylsulfonylbenzoyl)oxybutanoic acid.

Molecular Properties

Compound Name4-(3-methylsulfonylbenzoyl)oxybutanoic acid
PubChem CID126727208
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Name4-(3-methylsulfonylbenzoyl)oxybutanoic acid
SMILESCS(=O)(=O)c1cccc(C(=O)OCCCC(=O)O)c1
InChIInChI=1S/C12H14O6S/c1-19(16,17)10-5-2-4-9(8-10)12(15)18-7-3-6-11(13)14/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)
InChIKeyLHNBNPDZALUVHZ-UHFFFAOYSA-N
XLogP1.11
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 126727259
5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 62033959
methyl 3-methylsulfonylbenzoate
CID 6432252
(4-phenylphenyl)methyl 3-methylsulfonylbenzoate
CID 18155710
dodecyl 3-sulfamoylbenzoate
CID 57216303
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
3-undecoxycarbonylbenzenesulfonic acid
CID 90246277
butyl 3-methylsulfonylbenzenecarboperoxoate
CID 174501040
[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528542
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 42209148
[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528487
heptyl 3-chlorosulfonylbenzoate
CID 65374308

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylbenzoyl)oxybutanoic acid?
The IUPAC name of 4-(3-methylsulfonylbenzoyl)oxybutanoic acid (CID 126727208) is 4-(3-methylsulfonylbenzoyl)oxybutanoic acid.
What is the SMILES notation for 4-(3-methylsulfonylbenzoyl)oxybutanoic acid?
The canonical SMILES for 4-(3-methylsulfonylbenzoyl)oxybutanoic acid is CS(=O)(=O)c1cccc(C(=O)OCCCC(=O)O)c1.
What is the InChIKey of 4-(3-methylsulfonylbenzoyl)oxybutanoic acid?
The InChIKey is LHNBNPDZALUVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c1-19(16,17)10-5-2-4-9(8-10)12(15)18-7-3-6-11(13)14/h2,4-5,8H,3,6-7H2,1H3,(H,13,14).
What are the key properties of 4-(3-methylsulfonylbenzoyl)oxybutanoic acid?
4-(3-methylsulfonylbenzoyl)oxybutanoic acid has a molecular weight of 286.31 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylbenzoyl)oxybutanoic acid is sourced from PubChem (CID 126727208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).