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

C17H22O3S — CID 71388501

IUPACethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate
SMILESCCOS(=O)(=O)c1cc(C)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C17H22O3S/c1-6-20-21(18,19)16-9-13(5)15-10-14(11(2)3)8-7-12(4)17(15)16/h7-11H,6H2,1-5H3
InChIKeyRBHFPIHDGCGQPN-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.26
Rot. Bonds4

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

ethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate (PubChem CID 71388501) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is ethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate.

Molecular Properties

Compound Nameethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate
PubChem CID71388501
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Nameethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate
SMILESCCOS(=O)(=O)c1cc(C)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C17H22O3S/c1-6-20-21(18,19)16-9-13(5)15-10-14(11(2)3)8-7-12(4)17(15)16/h7-11H,6H2,1-5H3
InChIKeyRBHFPIHDGCGQPN-UHFFFAOYSA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate?
The IUPAC name of ethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate (CID 71388501) is ethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate.
What is the SMILES notation for ethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate?
The canonical SMILES for ethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate is CCOS(=O)(=O)c1cc(C)c2cc(C(C)C)ccc(C)c1-2.
What is the InChIKey of ethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate?
The InChIKey is RBHFPIHDGCGQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-6-20-21(18,19)16-9-13(5)15-10-14(11(2)3)8-7-12(4)17(15)16/h7-11H,6H2,1-5H3.
What are the key properties of ethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate?
ethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate has a molecular weight of 306.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate is sourced from PubChem (CID 71388501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).