dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate

C13H10Li2O9S3 — CID 126569166

IUPACdilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate
SMILESC=C(C)c1c(S(=O)(=O)O)c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2ccccc12.[Li+].[Li+]
InChIInChI=1S/C13H12O9S3.2Li/c1-7(2)10-8-5-3-4-6-9(8)11(23(14,15)16)13(25(20,21)22)12(10)24(17,18)19;;/h3-6H,1H2,2H3,(H,14,15,16)(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyICJRCMJZVNMJPC-UHFFFAOYSA-L
MW420.30 g/mol
LogP-5.06
Rot. Bonds4

About dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate

dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate (PubChem CID 126569166) has the molecular formula C13H10Li2O9S3 and a molecular weight of 420.30 g/mol. Its IUPAC name is dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate.

Molecular Properties

Compound Namedilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate
PubChem CID126569166
Molecular FormulaC13H10Li2O9S3
Molecular Weight420.30 g/mol
Exact Mass419.98
IUPAC Namedilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate
SMILESC=C(C)c1c(S(=O)(=O)O)c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2ccccc12.[Li+].[Li+]
InChIInChI=1S/C13H12O9S3.2Li/c1-7(2)10-8-5-3-4-6-9(8)11(23(14,15)16)13(25(20,21)22)12(10)24(17,18)19;;/h3-6H,1H2,2H3,(H,14,15,16)(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyICJRCMJZVNMJPC-UHFFFAOYSA-L
XLogP-5.06
TPSA168.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 5-5.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate?
The IUPAC name of dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate (CID 126569166) is dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate.
What is the SMILES notation for dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate?
The canonical SMILES for dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate is C=C(C)c1c(S(=O)(=O)O)c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2ccccc12.[Li+].[Li+].
What is the InChIKey of dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate?
The InChIKey is ICJRCMJZVNMJPC-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H12O9S3.2Li/c1-7(2)10-8-5-3-4-6-9(8)11(23(14,15)16)13(25(20,21)22)12(10)24(17,18)19;;/h3-6H,1H2,2H3,(H,14,15,16)(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2.
What are the key properties of dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate?
dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate has a molecular weight of 420.30 g/mol, XLogP of -5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate is sourced from PubChem (CID 126569166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).