sodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate

C15H17NaO3S — CID 23669592

IUPACsodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate
SMILESCc1cc(S(=O)(=O)[O-])c2c(C)ccc(C(C)C)cc1-2.[Na+]
InChIInChI=1S/C15H18O3S.Na/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18;/h5-9H,1-4H3,(H,16,17,18);/q;+1/p-1
InChIKeyGEYJUFBPCGDENK-UHFFFAOYSA-M
MW300.36 g/mol
LogP0.44
Rot. Bonds2

About sodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate

sodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate (PubChem CID 23669592) has the molecular formula C15H17NaO3S and a molecular weight of 300.36 g/mol. Its IUPAC name is sodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate.

Molecular Properties

Compound Namesodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate
PubChem CID23669592
Molecular FormulaC15H17NaO3S
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Namesodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate
SMILESCc1cc(S(=O)(=O)[O-])c2c(C)ccc(C(C)C)cc1-2.[Na+]
InChIInChI=1S/C15H18O3S.Na/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18;/h5-9H,1-4H3,(H,16,17,18);/q;+1/p-1
InChIKeyGEYJUFBPCGDENK-UHFFFAOYSA-M
XLogP0.44
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.44
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 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate?
The IUPAC name of sodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate (CID 23669592) is sodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate.
What is the SMILES notation for sodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate?
The canonical SMILES for sodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate is Cc1cc(S(=O)(=O)[O-])c2c(C)ccc(C(C)C)cc1-2.[Na+].
What is the InChIKey of sodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate?
The InChIKey is GEYJUFBPCGDENK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18O3S.Na/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18;/h5-9H,1-4H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate?
sodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate has a molecular weight of 300.36 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate is sourced from PubChem (CID 23669592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).