3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid

C12H21N3O12S3 — CID 10195848

IUPAC3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1nc(OCCCS(=O)(=O)O)nc(OCCCS(=O)(=O)O)n1
InChIInChI=1S/C12H21N3O12S3/c16-28(17,18)7-1-4-25-10-13-11(26-5-2-8-29(19,20)21)15-12(14-10)27-6-3-9-30(22,23)24/h1-9H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyOHOQHYRHZGKXBE-UHFFFAOYSA-N
MW495.51 g/mol
LogP-1.16
Rot. Bonds15

About 3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid

3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid (PubChem CID 10195848) has the molecular formula C12H21N3O12S3 and a molecular weight of 495.51 g/mol. Its IUPAC name is 3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid
PubChem CID10195848
Molecular FormulaC12H21N3O12S3
Molecular Weight495.51 g/mol
Exact Mass495.03
IUPAC Name3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1nc(OCCCS(=O)(=O)O)nc(OCCCS(=O)(=O)O)n1
InChIInChI=1S/C12H21N3O12S3/c16-28(17,18)7-1-4-25-10-13-11(26-5-2-8-29(19,20)21)15-12(14-10)27-6-3-9-30(22,23)24/h1-9H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyOHOQHYRHZGKXBE-UHFFFAOYSA-N
XLogP-1.16
TPSA229.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate
CID 20821804
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
3-chlorooxypropane-1-sulfonic acid
CID 22078943
3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 102322332
3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid
CID 139335958
3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid
CID 122552483
methanamine;3-methoxypropane-1-sulfonic acid;quinoline
CID 158749423
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
3-(2-formylphenoxy)propane-1-sulfonic acid
CID 14946404
2-(3-sulfopropoxy)naphthalene-1-sulfonic acid
CID 172802950
10-phenoxydecane-1-sulfonic acid
CID 58984193
3-(trifluoromethoxy)propane-1-sulfonic acid
CID 152623233

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid?
The IUPAC name of 3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid (CID 10195848) is 3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOc1nc(OCCCS(=O)(=O)O)nc(OCCCS(=O)(=O)O)n1.
What is the InChIKey of 3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid?
The InChIKey is OHOQHYRHZGKXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O12S3/c16-28(17,18)7-1-4-25-10-13-11(26-5-2-8-29(19,20)21)15-12(14-10)27-6-3-9-30(22,23)24/h1-9H2,(H,16,17,18)(H,19,20,21)(H,22,23,24).
What are the key properties of 3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid?
3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid has a molecular weight of 495.51 g/mol, XLogP of -1.16, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid is sourced from PubChem (CID 10195848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).