CID 86743193

C16H10Na3O10S3 — CID 86743193

IUPAC—
SMILESO=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.[Na].[Na].[Na]
InChIInChI=1S/C16H10O10S3.3Na/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;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;
InChIKeyJSJHCJAVSDQFLO-UHFFFAOYSA-N
MW527.42 g/mol
LogP0.89
Rot. Bonds3

About CID 86743193

CID 86743193 (PubChem CID 86743193) has the molecular formula C16H10Na3O10S3 and a molecular weight of 527.42 g/mol.

Molecular Properties

Compound NameCID 86743193
PubChem CID86743193
Molecular FormulaC16H10Na3O10S3
Molecular Weight527.42 g/mol
Exact Mass526.91
IUPAC Name—
SMILESO=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.[Na].[Na].[Na]
InChIInChI=1S/C16H10O10S3.3Na/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;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;
InChIKeyJSJHCJAVSDQFLO-UHFFFAOYSA-N
XLogP0.89
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

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CID 87275188
6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
8-hydroxypyrene-1,3,6-trisulfonic acid
CID 90908062
3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate
CID 170246456
CID 159749157
CID 159749157
CID 173398336
CID 173398336
CID 159293484
CID 159293484
1,4-dihydroxynaphthalene-2,7-disulfonic acid
CID 151440916
CID 131866208
CID 131866208
8-hydroxypyrene-1-sulfonic acid
CID 87461805
8-isocyanatopyrene-1,3,6-trisulfonic acid
CID 101052861
4-amino-3-hydroxynaphthalene-1,5-disulfonic acid
CID 19768160

Frequently Asked Questions

What is the IUPAC name of CID 86743193?
The IUPAC name of CID 86743193 (CID 86743193) is not available.
What is the SMILES notation for CID 86743193?
The canonical SMILES for CID 86743193 is O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.[Na].[Na].[Na].
What is the InChIKey of CID 86743193?
The InChIKey is JSJHCJAVSDQFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O10S3.3Na/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;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;.
What are the key properties of CID 86743193?
CID 86743193 has a molecular weight of 527.42 g/mol, XLogP of 0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86743193 is sourced from PubChem (CID 86743193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).