2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid

C14H18O7S — CID 87094476

IUPAC2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid
SMILESCc1ccc(S(=O)(=O)OC(C(=O)O)C2COC(C)(C)O2)cc1
InChIInChI=1S/C14H18O7S/c1-9-4-6-10(7-5-9)22(17,18)21-12(13(15)16)11-8-19-14(2,3)20-11/h4-7,11-12H,8H2,1-3H3,(H,15,16)
InChIKeyJJKXYYZUQHGRJD-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.31
Rot. Bonds5

About 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid

2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid (PubChem CID 87094476) has the molecular formula C14H18O7S and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid
PubChem CID87094476
Molecular FormulaC14H18O7S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid
SMILESCc1ccc(S(=O)(=O)OC(C(=O)O)C2COC(C)(C)O2)cc1
InChIInChI=1S/C14H18O7S/c1-9-4-6-10(7-5-9)22(17,18)21-12(13(15)16)11-8-19-14(2,3)20-11/h4-7,11-12H,8H2,1-3H3,(H,15,16)
InChIKeyJJKXYYZUQHGRJD-UHFFFAOYSA-N
XLogP1.31
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094475
[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate
CID 10841654
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid
CID 70091352
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
[(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate
CID 125434642
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
CID 87956964
[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate
CID 118268443
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 24744602
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid (CID 87094476) is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid is Cc1ccc(S(=O)(=O)OC(C(=O)O)C2COC(C)(C)O2)cc1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid?
The InChIKey is JJKXYYZUQHGRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7S/c1-9-4-6-10(7-5-9)22(17,18)21-12(13(15)16)11-8-19-14(2,3)20-11/h4-7,11-12H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid?
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid has a molecular weight of 330.36 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid is sourced from PubChem (CID 87094476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).