CID 88515722

C13H10Na2O6S2 — CID 88515722

IUPAC—
SMILESO=S(=O)(O)c1ccc2c(c1)Cc1cc(S(=O)(=O)O)ccc1-2.[Na].[Na]
InChIInChI=1S/C13H10O6S2.2Na/c14-20(15,16)10-1-3-12-8(6-10)5-9-7-11(21(17,18)19)2-4-13(9)12;;/h1-4,6-7H,5H2,(H,14,15,16)(H,17,18,19);;
InChIKeyDFGHIKAKWPKVID-UHFFFAOYSA-N
MW372.33 g/mol
LogP0.99
Rot. Bonds2

About CID 88515722

CID 88515722 (PubChem CID 88515722) has the molecular formula C13H10Na2O6S2 and a molecular weight of 372.33 g/mol.

Molecular Properties

Compound NameCID 88515722
PubChem CID88515722
Molecular FormulaC13H10Na2O6S2
Molecular Weight372.33 g/mol
Exact Mass371.97
IUPAC Name—
SMILESO=S(=O)(O)c1ccc2c(c1)Cc1cc(S(=O)(=O)O)ccc1-2.[Na].[Na]
InChIInChI=1S/C13H10O6S2.2Na/c14-20(15,16)10-1-3-12-8(6-10)5-9-7-11(21(17,18)19)2-4-13(9)12;;/h1-4,6-7H,5H2,(H,14,15,16)(H,17,18,19);;
InChIKeyDFGHIKAKWPKVID-UHFFFAOYSA-N
XLogP0.99
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9,10-dihydroanthracene-2,6-disulfonic acid
CID 21114729
10-oxo-9H-anthracene-2,6-disulfonic acid
CID 169091723
disodium;9H-fluorene-2,7-disulfonate
CID 21178460
7-N-[(2S)-butan-2-yl]-2-N-[(2R)-butan-2-yl]-9H-fluorene-2,7-disulfonamide
CID 979641
2-N,7-N-di(butan-2-yl)-9H-fluorene-2,7-disulfonamide
CID 3130331
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
9-methylidenefluorene-2,7-disulfonic acid
CID 130291005
3-hydroxy-4-(2-hydroxyphenyl)benzenesulfonic acid
CID 141399633
26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate
CID 102426943
2-N,7-N-bis(3-hydroxypropyl)-9H-fluorene-2,7-disulfonamide
CID 654673
2-N,7-N-bis(1-hydroxy-2-methylpropan-2-yl)-9H-fluorene-2,7-disulfonamide
CID 1154512
3-diazo-4H-naphthalene-2,7-disulfonic acid
CID 54455376

Frequently Asked Questions

What is the IUPAC name of CID 88515722?
The IUPAC name of CID 88515722 (CID 88515722) is not available.
What is the SMILES notation for CID 88515722?
The canonical SMILES for CID 88515722 is O=S(=O)(O)c1ccc2c(c1)Cc1cc(S(=O)(=O)O)ccc1-2.[Na].[Na].
What is the InChIKey of CID 88515722?
The InChIKey is DFGHIKAKWPKVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6S2.2Na/c14-20(15,16)10-1-3-12-8(6-10)5-9-7-11(21(17,18)19)2-4-13(9)12;;/h1-4,6-7H,5H2,(H,14,15,16)(H,17,18,19);;.
What are the key properties of CID 88515722?
CID 88515722 has a molecular weight of 372.33 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88515722 is sourced from PubChem (CID 88515722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).