2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid

C10H12O5S — CID 143144501

IUPAC2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid
SMILESCS(=O)(=O)c1cc(CO)cc(CC(=O)O)c1
InChIInChI=1S/C10H12O5S/c1-16(14,15)9-3-7(5-10(12)13)2-8(4-9)6-11/h2-4,11H,5-6H2,1H3,(H,12,13)
InChIKeyNVHNGSOIYIULPG-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.21
Rot. Bonds4

About 2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid

2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid (PubChem CID 143144501) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid
PubChem CID143144501
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid
SMILESCS(=O)(=O)c1cc(CO)cc(CC(=O)O)c1
InChIInChI=1S/C10H12O5S/c1-16(14,15)9-3-7(5-10(12)13)2-8(4-9)6-11/h2-4,11H,5-6H2,1H3,(H,12,13)
InChIKeyNVHNGSOIYIULPG-UHFFFAOYSA-N
XLogP0.21
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid?
The IUPAC name of 2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid (CID 143144501) is 2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid is CS(=O)(=O)c1cc(CO)cc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid?
The InChIKey is NVHNGSOIYIULPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-16(14,15)9-3-7(5-10(12)13)2-8(4-9)6-11/h2-4,11H,5-6H2,1H3,(H,12,13).
What are the key properties of 2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid?
2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid has a molecular weight of 244.27 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid is sourced from PubChem (CID 143144501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).