methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol

C22H25NO5S2 — CID 44531666

IUPACmethanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol
SMILESCC(CO)(CO)NCc1cc2ccc3ccsc3c2c2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C21H21NO2S.CH4O3S/c1-21(12-23,13-24)22-11-16-10-15-7-6-14-8-9-25-20(14)19(15)18-5-3-2-4-17(16)18;1-5(2,3)4/h2-10,22-24H,11-13H2,1H3;1H3,(H,2,3,4)
InChIKeyIJOUOKRFCOUIIS-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.54
Rot. Bonds5

About methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol

methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol (PubChem CID 44531666) has the molecular formula C22H25NO5S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol.

Molecular Properties

Compound Namemethanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol
PubChem CID44531666
Molecular FormulaC22H25NO5S2
Molecular Weight447.58 g/mol
Exact Mass447.12
IUPAC Namemethanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol
SMILESCC(CO)(CO)NCc1cc2ccc3ccsc3c2c2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C21H21NO2S.CH4O3S/c1-21(12-23,13-24)22-11-16-10-15-7-6-14-8-9-25-20(14)19(15)18-5-3-2-4-17(16)18;1-5(2,3)4/h2-10,22-24H,11-13H2,1H3;1H3,(H,2,3,4)
InChIKeyIJOUOKRFCOUIIS-UHFFFAOYSA-N
XLogP3.54
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol?
The IUPAC name of methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol (CID 44531666) is methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol.
What is the SMILES notation for methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol?
The canonical SMILES for methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol is CC(CO)(CO)NCc1cc2ccc3ccsc3c2c2ccccc12.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol?
The InChIKey is IJOUOKRFCOUIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S.CH4O3S/c1-21(12-23,13-24)22-11-16-10-15-7-6-14-8-9-25-20(14)19(15)18-5-3-2-4-17(16)18;1-5(2,3)4/h2-10,22-24H,11-13H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol?
methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol has a molecular weight of 447.58 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol is sourced from PubChem (CID 44531666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).