1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid

C10H14O6S2 — CID 151290444

IUPAC1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid
SMILESCCC(c1ccc(OS(C)(=O)=O)cc1)S(=O)(=O)O
InChIInChI=1S/C10H14O6S2/c1-3-10(18(13,14)15)8-4-6-9(7-5-8)16-17(2,11)12/h4-7,10H,3H2,1-2H3,(H,13,14,15)
InChIKeyOAHXZSAPEZVMEQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.36
Rot. Bonds5

About 1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid

1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid (PubChem CID 151290444) has the molecular formula C10H14O6S2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid
PubChem CID151290444
Molecular FormulaC10H14O6S2
Molecular Weight294.35 g/mol
Exact Mass294.02
IUPAC Name1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid
SMILESCCC(c1ccc(OS(C)(=O)=O)cc1)S(=O)(=O)O
InChIInChI=1S/C10H14O6S2/c1-3-10(18(13,14)15)8-4-6-9(7-5-8)16-17(2,11)12/h4-7,10H,3H2,1-2H3,(H,13,14,15)
InChIKeyOAHXZSAPEZVMEQ-UHFFFAOYSA-N
XLogP1.36
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methylsulfonyloxyphenyl)propanoate
CID 87441895
[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate
CID 117334239
3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid
CID 23034431
[4-(1-aminopropan-2-yl)phenyl] methanesulfonate
CID 117330913
[4-(1-methoxyethyl)phenyl] methanesulfonate
CID 87297975
(4-hydroxyphenyl) methanesulfonate
CID 572998
[4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate
CID 87367548
[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
CID 87845434
[4-(1-cyanoethyl)phenyl] methanesulfonate
CID 23034574
3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid
CID 23034078
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid
CID 88754942

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid?
The IUPAC name of 1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid (CID 151290444) is 1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid.
What is the SMILES notation for 1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid?
The canonical SMILES for 1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid is CCC(c1ccc(OS(C)(=O)=O)cc1)S(=O)(=O)O.
What is the InChIKey of 1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid?
The InChIKey is OAHXZSAPEZVMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6S2/c1-3-10(18(13,14)15)8-4-6-9(7-5-8)16-17(2,11)12/h4-7,10H,3H2,1-2H3,(H,13,14,15).
What are the key properties of 1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid?
1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid has a molecular weight of 294.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid is sourced from PubChem (CID 151290444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).