4-(2-methylpropylsulfonyloxy)benzoic acid

C11H14O5S — CID 121309371

IUPAC4-(2-methylpropylsulfonyloxy)benzoic acid
SMILESCC(C)CS(=O)(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O5S/c1-8(2)7-17(14,15)16-10-5-3-9(4-6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyPOZNWGUMWRXRMC-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.75
Rot. Bonds5

About 4-(2-methylpropylsulfonyloxy)benzoic acid

4-(2-methylpropylsulfonyloxy)benzoic acid (PubChem CID 121309371) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-(2-methylpropylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name4-(2-methylpropylsulfonyloxy)benzoic acid
PubChem CID121309371
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name4-(2-methylpropylsulfonyloxy)benzoic acid
SMILESCC(C)CS(=O)(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O5S/c1-8(2)7-17(14,15)16-10-5-3-9(4-6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyPOZNWGUMWRXRMC-UHFFFAOYSA-N
XLogP1.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
(4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate
CID 138015274
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-methoxybenzoic acid;silver
CID 140722019
4-butan-2-yloxybenzoic acid
CID 5132695
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
CID 45464558
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
4-(2-hydroxypropylsulfonylmethyl)benzoic acid
CID 66878090
4-(4,4-dimethylpentan-2-yloxy)benzoic acid
CID 144989125
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylsulfonyloxy)benzoic acid?
The IUPAC name of 4-(2-methylpropylsulfonyloxy)benzoic acid (CID 121309371) is 4-(2-methylpropylsulfonyloxy)benzoic acid.
What is the SMILES notation for 4-(2-methylpropylsulfonyloxy)benzoic acid?
The canonical SMILES for 4-(2-methylpropylsulfonyloxy)benzoic acid is CC(C)CS(=O)(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methylpropylsulfonyloxy)benzoic acid?
The InChIKey is POZNWGUMWRXRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-8(2)7-17(14,15)16-10-5-3-9(4-6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 4-(2-methylpropylsulfonyloxy)benzoic acid?
4-(2-methylpropylsulfonyloxy)benzoic acid has a molecular weight of 258.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylsulfonyloxy)benzoic acid is sourced from PubChem (CID 121309371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).