[4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid

C11H16O6S2 — CID 87618222

IUPAC[4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid
SMILESCS(=O)(=O)OCCCc1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C11H16O6S2/c1-18(12,13)17-8-2-3-10-4-6-11(7-5-10)9-19(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,14,15,16)
InChIKeyKWQHCGZXHASESN-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.98
Rot. Bonds7

About [4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid

[4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid (PubChem CID 87618222) has the molecular formula C11H16O6S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is [4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid
PubChem CID87618222
Molecular FormulaC11H16O6S2
Molecular Weight308.38 g/mol
Exact Mass308.04
IUPAC Name[4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid
SMILESCS(=O)(=O)OCCCc1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C11H16O6S2/c1-18(12,13)17-8-2-3-10-4-6-11(7-5-10)9-19(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,14,15,16)
InChIKeyKWQHCGZXHASESN-UHFFFAOYSA-N
XLogP0.98
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
(4-hexylphenyl)methanesulfonic acid
CID 87108805
[4-(4-methylhexyl)phenyl]methanesulfonic acid
CID 88519728
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate
CID 12992837
2-(4-fluorophenyl)ethyl methanesulfonate
CID 15036433
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852180
1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine
CID 159613399
(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
CID 87488117
tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate
CID 23158729
3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate
CID 87184749
2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852203

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid?
The IUPAC name of [4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid (CID 87618222) is [4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid.
What is the SMILES notation for [4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid?
The canonical SMILES for [4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid is CS(=O)(=O)OCCCc1ccc(CS(=O)(=O)O)cc1.
What is the InChIKey of [4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid?
The InChIKey is KWQHCGZXHASESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S2/c1-18(12,13)17-8-2-3-10-4-6-11(7-5-10)9-19(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,14,15,16).
What are the key properties of [4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid?
[4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid has a molecular weight of 308.38 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 87618222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).