benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid

C24H25NO5S — CID 12766750

IUPACbenzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
InChIKeyPSMBIFNNFMRIMV-NTISSMGPSA-N
MW439.53 g/mol
LogP3.69
Rot. Bonds4

About benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid

benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 12766750) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid
PubChem CID12766750
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Namebenzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
InChIKeyPSMBIFNNFMRIMV-NTISSMGPSA-N
XLogP3.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid (CID 12766750) is benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is PSMBIFNNFMRIMV-NTISSMGPSA-N. The full InChI is InChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1.
What are the key properties of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid?
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 439.53 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 12766750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).