sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate

C15H19NaO4S — CID 91754705

IUPACsodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate
SMILESCCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2.O.[Na+]
InChIInChI=1S/C15H18O3S.Na.H2O/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;;/h5-10H,4H2,1-3H3,(H,16,17,18);;1H2/q;+1;/p-1
InChIKeyIKUJTYHMANDYTH-UHFFFAOYSA-M
MW318.37 g/mol
LogP-0.44
Rot. Bonds3

About sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate

sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate (PubChem CID 91754705) has the molecular formula C15H19NaO4S and a molecular weight of 318.37 g/mol. Its IUPAC name is sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate
PubChem CID91754705
Molecular FormulaC15H19NaO4S
Molecular Weight318.37 g/mol
Exact Mass318.09
IUPAC Namesodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate
SMILESCCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2.O.[Na+]
InChIInChI=1S/C15H18O3S.Na.H2O/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;;/h5-10H,4H2,1-3H3,(H,16,17,18);;1H2/q;+1;/p-1
InChIKeyIKUJTYHMANDYTH-UHFFFAOYSA-M
XLogP-0.44
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 5-0.44
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;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate?
The IUPAC name of sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate (CID 91754705) is sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate.
What is the SMILES notation for sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate?
The canonical SMILES for sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate is CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2.O.[Na+].
What is the InChIKey of sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate?
The InChIKey is IKUJTYHMANDYTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18O3S.Na.H2O/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;;/h5-10H,4H2,1-3H3,(H,16,17,18);;1H2/q;+1;/p-1.
What are the key properties of sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate?
sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate has a molecular weight of 318.37 g/mol, XLogP of -0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate is sourced from PubChem (CID 91754705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).