3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid

C23H30NO5S2+ — CID 142717741

IUPAC3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1Sc1c(C)c(C)c(OC(O)=[N+]2CCCCC2)c(C)c1C
InChIInChI=1S/C23H29NO5S2/c1-14-9-10-19(31(26,27)28)13-20(14)30-22-17(4)15(2)21(16(3)18(22)5)29-23(25)24-11-7-6-8-12-24/h9-10,13H,6-8,11-12H2,1-5H3,(H,26,27,28)/p+1
InChIKeyDXGSYCVUHBCQEC-UHFFFAOYSA-O
MW464.63 g/mol
LogP5.12
Rot. Bonds4

About 3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid

3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid (PubChem CID 142717741) has the molecular formula C23H30NO5S2+ and a molecular weight of 464.63 g/mol. Its IUPAC name is 3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid
PubChem CID142717741
Molecular FormulaC23H30NO5S2+
Molecular Weight464.63 g/mol
Exact Mass464.16
IUPAC Name3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1Sc1c(C)c(C)c(OC(O)=[N+]2CCCCC2)c(C)c1C
InChIInChI=1S/C23H29NO5S2/c1-14-9-10-19(31(26,27)28)13-20(14)30-22-17(4)15(2)21(16(3)18(22)5)29-23(25)24-11-7-6-8-12-24/h9-10,13H,6-8,11-12H2,1-5H3,(H,26,27,28)/p+1
InChIKeyDXGSYCVUHBCQEC-UHFFFAOYSA-O
XLogP5.12
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine
CID 174996275
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
3-(1-fluoroethyl)-4-methylbenzenesulfonic acid
CID 87154520
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid
CID 174526101
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
CID 10000810

Frequently Asked Questions

What is the IUPAC name of 3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid?
The IUPAC name of 3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid (CID 142717741) is 3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1Sc1c(C)c(C)c(OC(O)=[N+]2CCCCC2)c(C)c1C.
What is the InChIKey of 3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid?
The InChIKey is DXGSYCVUHBCQEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29NO5S2/c1-14-9-10-19(31(26,27)28)13-20(14)30-22-17(4)15(2)21(16(3)18(22)5)29-23(25)24-11-7-6-8-12-24/h9-10,13H,6-8,11-12H2,1-5H3,(H,26,27,28)/p+1.
What are the key properties of 3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid?
3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid has a molecular weight of 464.63 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[hydroxy(piperidin-1-ium-1-ylidene)methoxy]-2,3,5,6-tetramethylphenyl]sulfanyl-4-methylbenzenesulfonic acid is sourced from PubChem (CID 142717741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).