4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium)

C38H66N2O5S+2 — CID 67781757

IUPAC4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium)
SMILESCCC[N+](CCC)(CCC)CCC.CCC[N+](CCC)(CCC)CCC.O=C(O)c1ccc(S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H10O5S.2C12H28N/c15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18;2*1-5-9-13(10-6-2,11-7-3)12-8-4/h1-8H,(H,15,16)(H,17,18);2*5-12H2,1-4H3/q;2*+1
InChIKeyZDPQJMDRIIYOKW-UHFFFAOYSA-N
MW663.02 g/mol
LogP9.14
Rot. Bonds20

About 4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium)

4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium) (PubChem CID 67781757) has the molecular formula C38H66N2O5S+2 and a molecular weight of 663.02 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium).

Molecular Properties

Compound Name4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium)
PubChem CID67781757
Molecular FormulaC38H66N2O5S+2
Molecular Weight663.02 g/mol
Exact Mass662.47
IUPAC Name4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium)
SMILESCCC[N+](CCC)(CCC)CCC.CCC[N+](CCC)(CCC)CCC.O=C(O)c1ccc(S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H10O5S.2C12H28N/c15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18;2*1-5-9-13(10-6-2,11-7-3)12-8-4/h1-8H,(H,15,16)(H,17,18);2*5-12H2,1-4H3/q;2*+1
InChIKeyZDPQJMDRIIYOKW-UHFFFAOYSA-N
XLogP9.14
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.02
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium
CID 67781866
4-(4-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856292
4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium
CID 159568803
4-tert-butylbenzoic acid;tetrabutylazanium
CID 66598931
(4-carboxyphenyl)-triethylazanium
CID 71001795
propanoic acid;terephthalic acid
CID 158352815
4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
CID 67856178
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid
CID 60982613
hexadecane;4-hydroxybenzoic acid
CID 66671223
terephthalic acid
CID 160582437
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
benzoic acid;hexan-1-ol
CID 163447913

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium)?
The IUPAC name of 4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium) (CID 67781757) is 4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium).
What is the SMILES notation for 4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium)?
The canonical SMILES for 4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium) is CCC[N+](CCC)(CCC)CCC.CCC[N+](CCC)(CCC)CCC.O=C(O)c1ccc(S(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium)?
The InChIKey is ZDPQJMDRIIYOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5S.2C12H28N/c15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18;2*1-5-9-13(10-6-2,11-7-3)12-8-4/h1-8H,(H,15,16)(H,17,18);2*5-12H2,1-4H3/q;2*+1.
What are the key properties of 4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium)?
4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium) has a molecular weight of 663.02 g/mol, XLogP of 9.14, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium) is sourced from PubChem (CID 67781757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).