methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C21H23NO5S — CID 86627064

IUPACmethanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCS(=O)(=O)O.Oc1cc2c(cc1O)[C@H](Cc1cccc3ccccc13)NCC2
InChIInChI=1S/C20H19NO2.CH4O3S/c22-19-11-15-8-9-21-18(17(15)12-20(19)23)10-14-6-3-5-13-4-1-2-7-16(13)14;1-5(2,3)4/h1-7,11-12,18,21-23H,8-10H2;1H3,(H,2,3,4)/t18-;/m0./s1
InChIKeyQVLMAUQEMZTGQJ-FERBBOLQSA-N
MW401.48 g/mol
LogP3.18
Rot. Bonds2

About methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 86627064) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Namemethanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID86627064
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Namemethanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCS(=O)(=O)O.Oc1cc2c(cc1O)[C@H](Cc1cccc3ccccc13)NCC2
InChIInChI=1S/C20H19NO2.CH4O3S/c22-19-11-15-8-9-21-18(17(15)12-20(19)23)10-14-6-3-5-13-4-1-2-7-16(13)14;1-5(2,3)4/h1-7,11-12,18,21-23H,8-10H2;1H3,(H,2,3,4)/t18-;/m0./s1
InChIKeyQVLMAUQEMZTGQJ-FERBBOLQSA-N
XLogP3.18
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 86627064) is methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is CS(=O)(=O)O.Oc1cc2c(cc1O)[C@H](Cc1cccc3ccccc13)NCC2.
What is the InChIKey of methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is QVLMAUQEMZTGQJ-FERBBOLQSA-N. The full InChI is InChI=1S/C20H19NO2.CH4O3S/c22-19-11-15-8-9-21-18(17(15)12-20(19)23)10-14-6-3-5-13-4-1-2-7-16(13)14;1-5(2,3)4/h1-7,11-12,18,21-23H,8-10H2;1H3,(H,2,3,4)/t18-;/m0./s1.
What are the key properties of methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 401.48 g/mol, XLogP of 3.18, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 86627064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).