ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate

C17H28O4S — CID 143895265

IUPACethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate
SMILESCC.COS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2
InChIInChI=1S/C15H22O4S.C2H6/c1-9-10(2)14(20(16,17)18-6)11(3)12-7-8-15(4,5)19-13(9)12;1-2/h7-8H2,1-6H3;1-2H3
InChIKeyWKADIAWAWNTDRA-UHFFFAOYSA-N
MW328.47 g/mol
LogP4.08
Rot. Bonds2

About ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate

ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate (PubChem CID 143895265) has the molecular formula C17H28O4S and a molecular weight of 328.47 g/mol. Its IUPAC name is ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate.

Molecular Properties

Compound Nameethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate
PubChem CID143895265
Molecular FormulaC17H28O4S
Molecular Weight328.47 g/mol
Exact Mass328.17
IUPAC Nameethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate
SMILESCC.COS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2
InChIInChI=1S/C15H22O4S.C2H6/c1-9-10(2)14(20(16,17)18-6)11(3)12-7-8-15(4,5)19-13(9)12;1-2/h7-8H2,1-6H3;1-2H3
InChIKeyWKADIAWAWNTDRA-UHFFFAOYSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate?
The IUPAC name of ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate (CID 143895265) is ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate.
What is the SMILES notation for ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate?
The canonical SMILES for ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate is CC.COS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2.
What is the InChIKey of ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate?
The InChIKey is WKADIAWAWNTDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S.C2H6/c1-9-10(2)14(20(16,17)18-6)11(3)12-7-8-15(4,5)19-13(9)12;1-2/h7-8H2,1-6H3;1-2H3.
What are the key properties of ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate?
ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate has a molecular weight of 328.47 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate is sourced from PubChem (CID 143895265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).