4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid

C16H14O5S2 — CID 54138255

IUPAC4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid
SMILESO=C(O)C(=S)C(Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)O
InChIInChI=1S/C16H14O5S2/c17-16(18)15(22)14(23(19,20)21)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,17,18)(H,19,20,21)
InChIKeyNZGBGQQSTCERLR-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.61
Rot. Bonds6

About 4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid

4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid (PubChem CID 54138255) has the molecular formula C16H14O5S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid
PubChem CID54138255
Molecular FormulaC16H14O5S2
Molecular Weight350.42 g/mol
Exact Mass350.03
IUPAC Name4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid
SMILESO=C(O)C(=S)C(Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)O
InChIInChI=1S/C16H14O5S2/c17-16(18)15(22)14(23(19,20)21)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,17,18)(H,19,20,21)
InChIKeyNZGBGQQSTCERLR-UHFFFAOYSA-N
XLogP2.61
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(4-phenylphenyl)butan-2-one
CID 62393399
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2R)-2-(aminomethyl)-3-(4-phenylphenyl)propanoic acid
CID 29061371
(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061373
(2R)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061370
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
2-[(4-phenylphenyl)methyl]propane-1,1,3,3-tetrol
CID 130215511
(2R)-1-(4-phenylphenyl)propan-2-ol
CID 92983269
(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one
CID 163649343

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid?
The IUPAC name of 4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid (CID 54138255) is 4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid.
What is the SMILES notation for 4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid?
The canonical SMILES for 4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid is O=C(O)C(=S)C(Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)O.
What is the InChIKey of 4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid?
The InChIKey is NZGBGQQSTCERLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S2/c17-16(18)15(22)14(23(19,20)21)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,17,18)(H,19,20,21).
What are the key properties of 4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid?
4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid has a molecular weight of 350.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylphenyl)-2-sulfanylidene-3-sulfobutanoic acid is sourced from PubChem (CID 54138255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).