sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate

C14H19NaO3S — CID 141261386

IUPACsodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate
SMILESO=S(=O)([O-])C1CCCC2CC3CCCC=C3C=C21.[Na+]
InChIInChI=1S/C14H20O3S.Na/c15-18(16,17)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;/h5,9-10,12,14H,1-4,6-8H2,(H,15,16,17);/q;+1/p-1
InChIKeyBGHQWSQDKZQRAK-UHFFFAOYSA-M
MW290.36 g/mol
LogP-0.24
Rot. Bonds1

About sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate

sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate (PubChem CID 141261386) has the molecular formula C14H19NaO3S and a molecular weight of 290.36 g/mol. Its IUPAC name is sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate.

Molecular Properties

Compound Namesodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate
PubChem CID141261386
Molecular FormulaC14H19NaO3S
Molecular Weight290.36 g/mol
Exact Mass290.10
IUPAC Namesodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate
SMILESO=S(=O)([O-])C1CCCC2CC3CCCC=C3C=C21.[Na+]
InChIInChI=1S/C14H20O3S.Na/c15-18(16,17)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;/h5,9-10,12,14H,1-4,6-8H2,(H,15,16,17);/q;+1/p-1
InChIKeyBGHQWSQDKZQRAK-UHFFFAOYSA-M
XLogP-0.24
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate?
The IUPAC name of sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate (CID 141261386) is sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate.
What is the SMILES notation for sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate?
The canonical SMILES for sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate is O=S(=O)([O-])C1CCCC2CC3CCCC=C3C=C21.[Na+].
What is the InChIKey of sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate?
The InChIKey is BGHQWSQDKZQRAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20O3S.Na/c15-18(16,17)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;/h5,9-10,12,14H,1-4,6-8H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate?
sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate has a molecular weight of 290.36 g/mol, XLogP of -0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate is sourced from PubChem (CID 141261386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).