benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate

C24H25NO5S — CID 91981385

IUPACbenzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2C[NH2+]1
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
LogP2.32
Rot. Bonds4

About benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate

benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate (PubChem CID 91981385) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebenzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate
PubChem CID91981385
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Namebenzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2C[NH2+]1
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
XLogP2.32
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate with MolForge

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Related Compounds

Methyl 2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate
CID 2946735
3-Benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium tosylate, (S)-
CID 12766750
Ethyl 2-tosyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 50925116
Benzyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
CID 20273210
(S)-Benzyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 688310
tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid
CID 12883915
L-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid benzyl ester hydrochloride
CID 2760577
Phenylmethyl 2-amino-3-phenylpropanoate, 4-methylbenzenesulfonic acid
CID 43833329
ethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 11462522
ethyl 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 15185254
ethyl 7-(4-methylphenyl)sulfonyl-3-oxo-4,6,8,9-tetrahydro-1H-oxathiino[5,4-g]isoquinoline-8-carboxylate
CID 16202283
Benzyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-phenylpropanoate
CID 85375862

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate?
The IUPAC name of benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate (CID 91981385) is benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate.
What is the SMILES notation for benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate?
The canonical SMILES for benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2C[NH2+]1.
What is the InChIKey of benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate?
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-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate?
benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate has a molecular weight of 439.53 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate;4-methylbenzenesulfonate is sourced from PubChem (CID 91981385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).