CID 159293484

C16H8Na3O10PS4 — CID 159293484

IUPAC—
SMILESO=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34.[3H]P=S.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H10O10S3.3Na.HPS/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;;1-2/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;1H/q;3*+1;/p-3/i;;;;1T
InChIKeyLAKOAQOPFUKLID-JKSKNYFNSA-K
MW590.45 g/mol
LogP-7.39
Rot. Bonds3

About CID 159293484

CID 159293484 (PubChem CID 159293484) has the molecular formula C16H8Na3O10PS4 and a molecular weight of 590.45 g/mol.

Molecular Properties

Compound NameCID 159293484
PubChem CID159293484
Molecular FormulaC16H8Na3O10PS4
Molecular Weight590.45 g/mol
Exact Mass589.85
IUPAC Name—
SMILESO=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34.[3H]P=S.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H10O10S3.3Na.HPS/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;;1-2/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;1H/q;3*+1;/p-3/i;;;;1T
InChIKeyLAKOAQOPFUKLID-JKSKNYFNSA-K
XLogP-7.39
TPSA191.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.45
LogP ≤ 5-7.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 102497776
disodium;2,3-dihydroxybenzene-1,4-disulfonate
CID 15046734
3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate
CID 170246456
sodium 4-amino-5-hydroxynaphthalene-1-sulfonate
CID 165020486
trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate
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sodium 6-amino-3-hydroxynaphthalene-1-sulfonate
CID 88746114

Frequently Asked Questions

What is the IUPAC name of CID 159293484?
The IUPAC name of CID 159293484 (CID 159293484) is not available.
What is the SMILES notation for CID 159293484?
The canonical SMILES for CID 159293484 is O=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34.[3H]P=S.[Na+].[Na+].[Na+].
What is the InChIKey of CID 159293484?
The InChIKey is LAKOAQOPFUKLID-JKSKNYFNSA-K. The full InChI is InChI=1S/C16H10O10S3.3Na.HPS/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;;1-2/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;1H/q;3*+1;/p-3/i;;;;1T.
What are the key properties of CID 159293484?
CID 159293484 has a molecular weight of 590.45 g/mol, XLogP of -7.39, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159293484 is sourced from PubChem (CID 159293484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).