4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium

C42H69NO5S — CID 159568803

IUPAC4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium
SMILESCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.O=C([O-])c1ccc(S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H60N.C14H10O5S/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h5-28H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyMHNYNXHRLQJWIZ-UHFFFAOYSA-M
MW700.08 g/mol
LogP10.60
Rot. Bonds28

About 4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium

4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium (PubChem CID 159568803) has the molecular formula C42H69NO5S and a molecular weight of 700.08 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium.

Molecular Properties

Compound Name4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium
PubChem CID159568803
Molecular FormulaC42H69NO5S
Molecular Weight700.08 g/mol
Exact Mass699.49
IUPAC Name4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium
SMILESCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.O=C([O-])c1ccc(S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H60N.C14H10O5S/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h5-28H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyMHNYNXHRLQJWIZ-UHFFFAOYSA-M
XLogP10.60
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.08
LogP ≤ 510.60
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

4-(4-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856292
4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium
CID 67781866
4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium)
CID 67781757
4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium
CID 139912071
4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium
CID 139912052
4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
CID 139744999
4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
CID 67856178
4-methylbenzoate;tetrabutylazanium
CID 66598661
azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate
CID 174634145
4-tert-butylbenzoic acid;tetrabutylazanium
CID 66598931
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
CID 159793510
2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856140

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium?
The IUPAC name of 4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium (CID 159568803) is 4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium.
What is the SMILES notation for 4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium?
The canonical SMILES for 4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium is CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.O=C([O-])c1ccc(S(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium?
The InChIKey is MHNYNXHRLQJWIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H60N.C14H10O5S/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h5-28H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1.
What are the key properties of 4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium?
4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium has a molecular weight of 700.08 g/mol, XLogP of 10.60, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium is sourced from PubChem (CID 159568803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).