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

C16H14O8S2 — CID 592094

IUPAC2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cc1
InChIInChI=1S/C16H14O8S2/c17-15(18)9-25(21,22)13-5-1-11(2-6-13)12-3-7-14(8-4-12)26(23,24)10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyUZBYSHDPMPNKPI-UHFFFAOYSA-N
MW398.41 g/mol
LogP1.07
Rot. Bonds7

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

2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid (PubChem CID 592094) has the molecular formula C16H14O8S2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid
PubChem CID592094
Molecular FormulaC16H14O8S2
Molecular Weight398.41 g/mol
Exact Mass398.01
IUPAC Name2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cc1
InChIInChI=1S/C16H14O8S2/c17-15(18)9-25(21,22)13-5-1-11(2-6-13)12-3-7-14(8-4-12)26(23,24)10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyUZBYSHDPMPNKPI-UHFFFAOYSA-N
XLogP1.07
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Tolylsulphonyl)acetic acid
CID 77538
3-[(3,4-Dimethylphenyl)sulfonyl]propanoic acid
CID 776555
Modafinil acid
CID 3085267
2-{[4-(Propan-2-yl)phenyl]sulfanyl}acetic acid
CID 16725058
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
2-Benzhydrylsulfonylacetic acid
CID 270960
2-(2-(Biphenyl-4-yl)ethylsulfinyl)acetic acid
CID 21496278
2-(4-Phenylphenyl)sulfonylacetic acid
CID 515118
3-(Biphenyl-4-sulfonyl)-propionic acid
CID 515130
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
3-(Naphthalene-2-sulfonyl)propanoic acid
CID 684362
2-(2-(Biphenyl-4-yl)ethylsulfonyl)acetic acid
CID 45483015

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid (CID 592094) is 2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid?
The InChIKey is UZBYSHDPMPNKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8S2/c17-15(18)9-25(21,22)13-5-1-11(2-6-13)12-3-7-14(8-4-12)26(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)phenyl]phenyl]sulfonylacetic acid?
2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid has a molecular weight of 398.41 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(carboxymethylsulfonyl)phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 592094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).