2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid

C16H14O9S2 — CID 656313

IUPAC2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(=O)O)cc2)cc1
InChIInChI=1S/C16H14O9S2/c17-15(18)9-26(21,22)13-5-1-11(2-6-13)25-12-3-7-14(8-4-12)27(23,24)10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyGDAWKJNVWZWATE-UHFFFAOYSA-N
MW414.41 g/mol
LogP1.20
Rot. Bonds8

About 2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid

2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid (PubChem CID 656313) has the molecular formula C16H14O9S2 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
PubChem CID656313
Molecular FormulaC16H14O9S2
Molecular Weight414.41 g/mol
Exact Mass414.01
IUPAC Name2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(=O)O)cc2)cc1
InChIInChI=1S/C16H14O9S2/c17-15(18)9-26(21,22)13-5-1-11(2-6-13)25-12-3-7-14(8-4-12)27(23,24)10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyGDAWKJNVWZWATE-UHFFFAOYSA-N
XLogP1.20
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-hydroxy-2-(4-phenoxyphenyl)sulfonylacetamide
CID 11616500
2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid
CID 18416698
4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid
CID 82165399
2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
CID 169487948
2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
CID 18459278
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
3-(4-ethylsulfonylphenoxy)benzoic acid
CID 61395541
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
2-[4-(bromomethylsulfonyl)phenoxy]acetic acid
CID 89074219
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
2-(4-amino-3-methoxyphenyl)sulfonylacetic acid
CID 15217444
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one
CID 19835225

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid (CID 656313) is 2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid?
The InChIKey is GDAWKJNVWZWATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O9S2/c17-15(18)9-26(21,22)13-5-1-11(2-6-13)25-12-3-7-14(8-4-12)27(23,24)10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid?
2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid has a molecular weight of 414.41 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid is sourced from PubChem (CID 656313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).