5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid

C16H22O7S2 — CID 141256323

IUPAC5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid
SMILESO=C(O)CCCCSCCCC(C(=O)O)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C16H22O7S2/c17-14(18)9-4-5-11-24-12-6-10-16(15(19)20,25(21,22)23)13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,17,18)(H,19,20)(H,21,22,23)
InChIKeyIXLAUUAYCNVANX-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.62
Rot. Bonds12

About 5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid

5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid (PubChem CID 141256323) has the molecular formula C16H22O7S2 and a molecular weight of 390.48 g/mol. Its IUPAC name is 5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid.

Molecular Properties

Compound Name5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid
PubChem CID141256323
Molecular FormulaC16H22O7S2
Molecular Weight390.48 g/mol
Exact Mass390.08
IUPAC Name5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid
SMILESO=C(O)CCCCSCCCC(C(=O)O)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C16H22O7S2/c17-14(18)9-4-5-11-24-12-6-10-16(15(19)20,25(21,22)23)13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,17,18)(H,19,20)(H,21,22,23)
InChIKeyIXLAUUAYCNVANX-UHFFFAOYSA-N
XLogP2.62
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid
CID 54081483
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
phosphane;6,6,6-triphenylhexanoic acid
CID 175595654
4-benzylsulfanylbutanoic acid
CID 22388924
11-phenylsulfanylundecanoic acid
CID 4109674
6-oxo-5,5-diphenyloctanoic acid
CID 19981505
2-ethyl-2-phenyldecanedioic acid
CID 159619008
2-methylsulfonyl-2-phenylbutanoic acid
CID 177255182
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014

Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid?
The IUPAC name of 5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid (CID 141256323) is 5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid.
What is the SMILES notation for 5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid?
The canonical SMILES for 5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid is O=C(O)CCCCSCCCC(C(=O)O)(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid?
The InChIKey is IXLAUUAYCNVANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7S2/c17-14(18)9-4-5-11-24-12-6-10-16(15(19)20,25(21,22)23)13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,17,18)(H,19,20)(H,21,22,23).
What are the key properties of 5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid?
5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid has a molecular weight of 390.48 g/mol, XLogP of 2.62, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxybutylsulfanyl)-2-phenyl-2-sulfopentanoic acid is sourced from PubChem (CID 141256323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).