2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium

C34H53NO5S — CID 159793510

IUPAC2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
SMILESCCCCC[N+](CCCCC)(CCCCC)CCCCC.O=C([O-])c1ccccc1S(=O)c1ccccc1C(=O)O
InChIInChI=1S/C20H44N.C14H10O5S/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)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/h5-20H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyNIWHCLZEJDQASI-UHFFFAOYSA-M
MW587.87 g/mol
LogP7.48
Rot. Bonds20

About 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium

2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium (PubChem CID 159793510) has the molecular formula C34H53NO5S and a molecular weight of 587.87 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium.

Molecular Properties

Compound Name2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
PubChem CID159793510
Molecular FormulaC34H53NO5S
Molecular Weight587.87 g/mol
Exact Mass587.36
IUPAC Name2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
SMILESCCCCC[N+](CCCCC)(CCCCC)CCCCC.O=C([O-])c1ccccc1S(=O)c1ccccc1C(=O)O
InChIInChI=1S/C20H44N.C14H10O5S/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)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/h5-20H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyNIWHCLZEJDQASI-UHFFFAOYSA-M
XLogP7.48
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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;tetrapropylazanium
CID 18948207
2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856140
2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium
CID 173406267
2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)
CID 67781958
phthalate;tris(tetrabutylazanium);formate
CID 159902658
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
2-iodobenzoate;tetrabutylazanium
CID 156506348
2-[(S)-butylsulfinyl]benzoic acid
CID 11009661
benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate
CID 18948060
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
2-sulfanylbenzoic acid;tetrabutylazanium
CID 174440001
4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium
CID 159568803

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium?
The IUPAC name of 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium (CID 159793510) is 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium.
What is the SMILES notation for 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium?
The canonical SMILES for 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium is CCCCC[N+](CCCCC)(CCCCC)CCCCC.O=C([O-])c1ccccc1S(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium?
The InChIKey is NIWHCLZEJDQASI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44N.C14H10O5S/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)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/h5-20H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1.
What are the key properties of 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium?
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium has a molecular weight of 587.87 g/mol, XLogP of 7.48, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium is sourced from PubChem (CID 159793510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).