3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate

C21H24N2O7S2 — CID 174578471

IUPAC3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate
SMILESO=S(=O)(OCCCc1ccc(N2CC(O)NS2(O)O)c(O)c1)c1cccc2ccccc12
InChIInChI=1S/C21H24N2O7S2/c24-19-13-15(10-11-18(19)23-14-21(25)22-32(23,28)29)5-4-12-30-31(26,27)20-9-3-7-16-6-1-2-8-17(16)20/h1-3,6-11,13,21-22,24-25,28-29H,4-5,12,14H2
InChIKeyVTPZGFIBRJGNKM-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.19
Rot. Bonds7

About 3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate

3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate (PubChem CID 174578471) has the molecular formula C21H24N2O7S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate.

Molecular Properties

Compound Name3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate
PubChem CID174578471
Molecular FormulaC21H24N2O7S2
Molecular Weight480.56 g/mol
Exact Mass480.10
IUPAC Name3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate
SMILESO=S(=O)(OCCCc1ccc(N2CC(O)NS2(O)O)c(O)c1)c1cccc2ccccc12
InChIInChI=1S/C21H24N2O7S2/c24-19-13-15(10-11-18(19)23-14-21(25)22-32(23,28)29)5-4-12-30-31(26,27)20-9-3-7-16-6-1-2-8-17(16)20/h1-3,6-11,13,21-22,24-25,28-29H,4-5,12,14H2
InChIKeyVTPZGFIBRJGNKM-UHFFFAOYSA-N
XLogP3.19
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate?
The IUPAC name of 3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate (CID 174578471) is 3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate.
What is the SMILES notation for 3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate?
The canonical SMILES for 3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate is O=S(=O)(OCCCc1ccc(N2CC(O)NS2(O)O)c(O)c1)c1cccc2ccccc12.
What is the InChIKey of 3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate?
The InChIKey is VTPZGFIBRJGNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S2/c24-19-13-15(10-11-18(19)23-14-21(25)22-32(23,28)29)5-4-12-30-31(26,27)20-9-3-7-16-6-1-2-8-17(16)20/h1-3,6-11,13,21-22,24-25,28-29H,4-5,12,14H2.
What are the key properties of 3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate?
3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate has a molecular weight of 480.56 g/mol, XLogP of 3.19, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate is sourced from PubChem (CID 174578471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).