sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate

C16H19NaO4S — CID 23713537

IUPACsodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate
SMILESCCc1cc(S(=O)(=O)[O-])c2ccc(C(C)C)cc(OC)c1-2.[Na+]
InChIInChI=1S/C16H20O4S.Na/c1-5-11-9-15(21(17,18)19)13-7-6-12(10(2)3)8-14(20-4)16(11)13;/h6-10H,5H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyWKWXBVCHVXAQMV-UHFFFAOYSA-M
MW330.38 g/mol
LogP0.39
Rot. Bonds4

About sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate

sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate (PubChem CID 23713537) has the molecular formula C16H19NaO4S and a molecular weight of 330.38 g/mol. Its IUPAC name is sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate
PubChem CID23713537
Molecular FormulaC16H19NaO4S
Molecular Weight330.38 g/mol
Exact Mass330.09
IUPAC Namesodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate
SMILESCCc1cc(S(=O)(=O)[O-])c2ccc(C(C)C)cc(OC)c1-2.[Na+]
InChIInChI=1S/C16H20O4S.Na/c1-5-11-9-15(21(17,18)19)13-7-6-12(10(2)3)8-14(20-4)16(11)13;/h6-10H,5H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyWKWXBVCHVXAQMV-UHFFFAOYSA-M
XLogP0.39
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride
CID 173410204
ethane;1-ethyl-2-methoxy-4-propan-2-ylbenzene
CID 166091157
sodium 4-ethyl-2-methoxybenzenesulfonate
CID 140661935
2-methoxy-N,4-di(propan-2-yl)benzenesulfonamide
CID 110758402
ethyl 3-ethyl-4-methoxy-7-propan-2-ylazulene-1-carboxylate
CID 10040465
2-ethyl-4-methoxy-1-(2-methoxy-5-propan-2-ylphenyl)benzene
CID 123847181
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 82492357
2-methoxy-4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide
CID 110758446
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
1-ethyl-2,3-dimethoxy-5-propan-2-ylbenzene
CID 144562755
3,4-dimethoxy-N-[1-(4-propan-2-ylphenyl)propyl]benzenesulfonamide
CID 22772279

Frequently Asked Questions

What is the IUPAC name of sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate?
The IUPAC name of sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate (CID 23713537) is sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate.
What is the SMILES notation for sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate?
The canonical SMILES for sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate is CCc1cc(S(=O)(=O)[O-])c2ccc(C(C)C)cc(OC)c1-2.[Na+].
What is the InChIKey of sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate?
The InChIKey is WKWXBVCHVXAQMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20O4S.Na/c1-5-11-9-15(21(17,18)19)13-7-6-12(10(2)3)8-14(20-4)16(11)13;/h6-10H,5H2,1-4H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate?
sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate has a molecular weight of 330.38 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate is sourced from PubChem (CID 23713537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).