CID 87275188

C16H10NaO10S3 — CID 87275188

IUPAC—
SMILESO=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.[Na]
InChIInChI=1S/C16H10O10S3.Na/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);
InChIKeyHFFQFXKVTMRKGH-UHFFFAOYSA-N
MW481.44 g/mol
LogP1.65
Rot. Bonds3

About CID 87275188

CID 87275188 (PubChem CID 87275188) has the molecular formula C16H10NaO10S3 and a molecular weight of 481.44 g/mol.

Molecular Properties

Compound NameCID 87275188
PubChem CID87275188
Molecular FormulaC16H10NaO10S3
Molecular Weight481.44 g/mol
Exact Mass480.93
IUPAC Name—
SMILESO=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.[Na]
InChIInChI=1S/C16H10O10S3.Na/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);
InChIKeyHFFQFXKVTMRKGH-UHFFFAOYSA-N
XLogP1.65
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 51.65
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

CID 86743193
CID 86743193
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 87275188?
The IUPAC name of CID 87275188 (CID 87275188) is not available.
What is the SMILES notation for CID 87275188?
The canonical SMILES for CID 87275188 is O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.[Na].
What is the InChIKey of CID 87275188?
The InChIKey is HFFQFXKVTMRKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O10S3.Na/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 87275188?
CID 87275188 has a molecular weight of 481.44 g/mol, XLogP of 1.65, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87275188 is sourced from PubChem (CID 87275188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).