2-[4-(4-sulfophenyl)phenyl]acetic acid

C14H12O5S — CID 58150649

IUPAC2-[4-(4-sulfophenyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C14H12O5S/c15-14(16)9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)20(17,18)19/h1-8H,9H2,(H,15,16)(H,17,18,19)
InChIKeyPLYRFZAPJQVKQR-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.23
Rot. Bonds4

About 2-[4-(4-sulfophenyl)phenyl]acetic acid

2-[4-(4-sulfophenyl)phenyl]acetic acid (PubChem CID 58150649) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[4-(4-sulfophenyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-sulfophenyl)phenyl]acetic acid
PubChem CID58150649
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name2-[4-(4-sulfophenyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C14H12O5S/c15-14(16)9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)20(17,18)19/h1-8H,9H2,(H,15,16)(H,17,18,19)
InChIKeyPLYRFZAPJQVKQR-UHFFFAOYSA-N
XLogP2.23
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-sulfophenyl)acetic acid
CID 5205069
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid
CID 174453444
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-(4-sulfophenyl)benzenesulfonic acid;urea
CID 158180603
calcium;hydride;2-(4-phenylphenyl)acetic acid
CID 174946649
2-[4-[4-(aminomethyl)phenyl]phenyl]acetic acid
CID 1394294
2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid
CID 58150647
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
4-ethylbenzenesulfonic acid
CID 144748480

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-sulfophenyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4-sulfophenyl)phenyl]acetic acid (CID 58150649) is 2-[4-(4-sulfophenyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-sulfophenyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4-sulfophenyl)phenyl]acetic acid is O=C(O)Cc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-sulfophenyl)phenyl]acetic acid?
The InChIKey is PLYRFZAPJQVKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c15-14(16)9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)20(17,18)19/h1-8H,9H2,(H,15,16)(H,17,18,19).
What are the key properties of 2-[4-(4-sulfophenyl)phenyl]acetic acid?
2-[4-(4-sulfophenyl)phenyl]acetic acid has a molecular weight of 292.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-sulfophenyl)phenyl]acetic acid is sourced from PubChem (CID 58150649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).