2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium

C46H78NO5S+ — CID 67856140

IUPAC2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.O=C(O)c1ccccc1S(=O)c1ccccc1C(=O)O
InChIInChI=1S/C32H68N.C14H10O5S/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;15-13(16)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(12)14(17)18/h5-32H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;
InChIKeyNBOWECSWRJLYDR-UHFFFAOYSA-N
MW757.20 g/mol
LogP13.49
Rot. Bonds32

About 2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium

2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium (PubChem CID 67856140) has the molecular formula C46H78NO5S+ and a molecular weight of 757.20 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium.

Molecular Properties

Compound Name2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
PubChem CID67856140
Molecular FormulaC46H78NO5S+
Molecular Weight757.20 g/mol
Exact Mass756.56
IUPAC Name2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.O=C(O)c1ccccc1S(=O)c1ccccc1C(=O)O
InChIInChI=1S/C32H68N.C14H10O5S/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;15-13(16)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(12)14(17)18/h5-32H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;
InChIKeyNBOWECSWRJLYDR-UHFFFAOYSA-N
XLogP13.49
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.20
LogP ≤ 513.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
CID 159793510
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium
CID 18948207
2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)
CID 67781958
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
decane;phthalic acid
CID 158763790
2-[(S)-butylsulfinyl]benzoic acid
CID 11009661
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
2-sulfanylbenzoic acid;tetrabutylazanium
CID 174440001
4-(4-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856292
docosane;2-hydroxybenzoic acid
CID 161423500
hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide
CID 67301820
CID 159889030
CID 159889030

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium?
The IUPAC name of 2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium (CID 67856140) is 2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium.
What is the SMILES notation for 2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium?
The canonical SMILES for 2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.O=C(O)c1ccccc1S(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium?
The InChIKey is NBOWECSWRJLYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N.C14H10O5S/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;15-13(16)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(12)14(17)18/h5-32H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;.
What are the key properties of 2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium?
2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium has a molecular weight of 757.20 g/mol, XLogP of 13.49, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium is sourced from PubChem (CID 67856140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).