2-(4-sulfophenyl)acetic acid

C8H8O5S — CID 5205069

IUPAC2-(4-sulfophenyl)acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H8O5S/c9-8(10)5-6-1-3-7(4-2-6)14(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)
InChIKeyKGJGWDQUGUEMIW-UHFFFAOYSA-N
MW216.21 g/mol
LogP0.56
Rot. Bonds3

About 2-(4-sulfophenyl)acetic acid

2-(4-sulfophenyl)acetic acid (PubChem CID 5205069) has the molecular formula C8H8O5S and a molecular weight of 216.21 g/mol. Its IUPAC name is 2-(4-sulfophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-sulfophenyl)acetic acid
PubChem CID5205069
Molecular FormulaC8H8O5S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Name2-(4-sulfophenyl)acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H8O5S/c9-8(10)5-6-1-3-7(4-2-6)14(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)
InChIKeyKGJGWDQUGUEMIW-UHFFFAOYSA-N
XLogP0.56
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.56
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-(4-sulfophenyl)phenyl]acetic acid
CID 58150649
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid
CID 174453444
4-ethylbenzenesulfonic acid
CID 144748480
benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid
CID 174826540
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
4-(sulfanylmethyl)benzenesulfonic acid
CID 57264767
2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
CID 105345558
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
CID 82926769
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
(4-sulfophenyl)methylazanium hydroxide
CID 87615746

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfophenyl)acetic acid?
The IUPAC name of 2-(4-sulfophenyl)acetic acid (CID 5205069) is 2-(4-sulfophenyl)acetic acid.
What is the SMILES notation for 2-(4-sulfophenyl)acetic acid?
The canonical SMILES for 2-(4-sulfophenyl)acetic acid is O=C(O)Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-sulfophenyl)acetic acid?
The InChIKey is KGJGWDQUGUEMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5S/c9-8(10)5-6-1-3-7(4-2-6)14(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13).
What are the key properties of 2-(4-sulfophenyl)acetic acid?
2-(4-sulfophenyl)acetic acid has a molecular weight of 216.21 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfophenyl)acetic acid is sourced from PubChem (CID 5205069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).