2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid

C10H10O7S — CID 117437922

IUPAC2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid
SMILESCS(=O)(=O)c1c(C(O)C(=O)O)ccc2c1OCO2
InChIInChI=1S/C10H10O7S/c1-18(14,15)9-5(7(11)10(12)13)2-3-6-8(9)17-4-16-6/h2-3,7,11H,4H2,1H3,(H,12,13)
InChIKeyUJMNSJMNUMOHFV-UHFFFAOYSA-N
MW274.25 g/mol
LogP-0.06
Rot. Bonds3

About 2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid

2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid (PubChem CID 117437922) has the molecular formula C10H10O7S and a molecular weight of 274.25 g/mol. Its IUPAC name is 2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid
PubChem CID117437922
Molecular FormulaC10H10O7S
Molecular Weight274.25 g/mol
Exact Mass274.01
IUPAC Name2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid
SMILESCS(=O)(=O)c1c(C(O)C(=O)O)ccc2c1OCO2
InChIInChI=1S/C10H10O7S/c1-18(14,15)9-5(7(11)10(12)13)2-3-6-8(9)17-4-16-6/h2-3,7,11H,4H2,1H3,(H,12,13)
InChIKeyUJMNSJMNUMOHFV-UHFFFAOYSA-N
XLogP-0.06
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117463473
3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117430859
1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117396524
2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117302567
1-(4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84657265
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117321470
ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117356992
[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117388047
3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 117459764
3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117381011
2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117487656
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid?
The IUPAC name of 2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid (CID 117437922) is 2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid is CS(=O)(=O)c1c(C(O)C(=O)O)ccc2c1OCO2.
What is the InChIKey of 2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid?
The InChIKey is UJMNSJMNUMOHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S/c1-18(14,15)9-5(7(11)10(12)13)2-3-6-8(9)17-4-16-6/h2-3,7,11H,4H2,1H3,(H,12,13).
What are the key properties of 2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid?
2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid has a molecular weight of 274.25 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid is sourced from PubChem (CID 117437922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).