sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride

C16H21NaO4S — CID 173410204

IUPACsodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride
SMILESCCc1cc(S(=O)(=O)O)c2cc(C(C)C)ccc(OC)c1-2.[H-].[Na+]
InChIInChI=1S/C16H20O4S.Na.H/c1-5-11-9-15(21(17,18)19)13-8-12(10(2)3)6-7-14(20-4)16(11)13;;/h6-10H,5H2,1-4H3,(H,17,18,19);;/q;+1;-1
InChIKeyVEILSOHIQRAJAQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.85
Rot. Bonds4

About sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride

sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride (PubChem CID 173410204) has the molecular formula C16H21NaO4S and a molecular weight of 332.40 g/mol. Its IUPAC name is sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride
PubChem CID173410204
Molecular FormulaC16H21NaO4S
Molecular Weight332.40 g/mol
Exact Mass332.11
IUPAC Namesodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride
SMILESCCc1cc(S(=O)(=O)O)c2cc(C(C)C)ccc(OC)c1-2.[H-].[Na+]
InChIInChI=1S/C16H20O4S.Na.H/c1-5-11-9-15(21(17,18)19)13-8-12(10(2)3)6-7-14(20-4)16(11)13;;/h6-10H,5H2,1-4H3,(H,17,18,19);;/q;+1;-1
InChIKeyVEILSOHIQRAJAQ-UHFFFAOYSA-N
XLogP0.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate
CID 23713537
ethyl 3-ethyl-4-methoxy-7-propan-2-ylazulene-1-carboxylate
CID 10040465
ethane;1-ethyl-2-methoxy-4-propan-2-ylbenzene
CID 166091157
2-ethyl-4-methoxy-1-(2-methoxy-5-propan-2-ylphenyl)benzene
CID 123847181
1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione
CID 94686155
1-(3-ethyl-4-methoxyphenyl)ethanol
CID 83529963
2-methoxy-N,4-di(propan-2-yl)benzenesulfonamide
CID 110758402
4-(difluoromethyl)-2-ethyl-1-methoxybenzene
CID 176934725
1-methoxy-4-methyl-6-propan-2-ylnaphthalene
CID 101078716
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
N-[2-(2-methoxy-4-propan-2-ylphenyl)ethyl]propane-1-sulfonamide
CID 110789542
N-butyl-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide
CID 110757591

Frequently Asked Questions

What is the IUPAC name of sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride?
The IUPAC name of sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride (CID 173410204) is sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride is CCc1cc(S(=O)(=O)O)c2cc(C(C)C)ccc(OC)c1-2.[H-].[Na+].
What is the InChIKey of sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride?
The InChIKey is VEILSOHIQRAJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S.Na.H/c1-5-11-9-15(21(17,18)19)13-8-12(10(2)3)6-7-14(20-4)16(11)13;;/h6-10H,5H2,1-4H3,(H,17,18,19);;/q;+1;-1.
What are the key properties of sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride?
sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride has a molecular weight of 332.40 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride is sourced from PubChem (CID 173410204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).