4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid

C10H9Cl3O5S — CID 54081483

IUPAC4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid
SMILESO=C(O)C(CC(Cl)(Cl)Cl)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C10H9Cl3O5S/c11-10(12,13)6-9(8(14)15,19(16,17)18)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,16,17,18)
InChIKeyMNKXISABVNQGAB-UHFFFAOYSA-N
MW347.60 g/mol
LogP2.61
Rot. Bonds4

About 4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid

4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid (PubChem CID 54081483) has the molecular formula C10H9Cl3O5S and a molecular weight of 347.60 g/mol. Its IUPAC name is 4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid.

Molecular Properties

Compound Name4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid
PubChem CID54081483
Molecular FormulaC10H9Cl3O5S
Molecular Weight347.60 g/mol
Exact Mass345.92
IUPAC Name4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid
SMILESO=C(O)C(CC(Cl)(Cl)Cl)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C10H9Cl3O5S/c11-10(12,13)6-9(8(14)15,19(16,17)18)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,16,17,18)
InChIKeyMNKXISABVNQGAB-UHFFFAOYSA-N
XLogP2.61
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.60
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfonyl-2-phenylbutanoic acid
CID 177255182
5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid
CID 141256323
4-[dichloro(phenyl)methyl]benzoic acid
CID 57006403
2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid
CID 174349470
2-chloro-1,2,2-triphenylethanone
CID 11301235
1-phenylethane-1,1-disulfonic acid
CID 141098795
2-chloro-4-oxo-2-phenylbutanoic acid
CID 151405289
1,1,2-trihydroxy-2-phenylbut-3-ene-1-sulfonic acid
CID 54425861
N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide
CID 105059666
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
10,10-dichloro-10-phenyldecane-1-sulfonic acid
CID 139928381

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid?
The IUPAC name of 4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid (CID 54081483) is 4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid.
What is the SMILES notation for 4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid?
The canonical SMILES for 4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid is O=C(O)C(CC(Cl)(Cl)Cl)(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid?
The InChIKey is MNKXISABVNQGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O5S/c11-10(12,13)6-9(8(14)15,19(16,17)18)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,16,17,18).
What are the key properties of 4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid?
4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid has a molecular weight of 347.60 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid is sourced from PubChem (CID 54081483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).