ethyl 3,6-ditert-butylnaphthalene-1-sulfonate

C20H28O3S — CID 21721

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IUPACethyl 3,6-ditert-butylnaphthalene-1-sulfonate
SMILESCCOS(=O)(=O)c1cc(C(C)(C)C)cc2cc(C(C)(C)C)ccc12
InChIInChI=1S/C20H28O3S/c1-8-23-24(21,22)18-13-16(20(5,6)7)12-14-11-15(19(2,3)4)9-10-17(14)18/h9-13H,8H2,1-7H3
InChIKeyZAMACTJOCIFTPJ-UHFFFAOYSA-N
MW348.51 g/mol
LogP5.16
Rot. Bonds3

About ethyl 3,6-ditert-butylnaphthalene-1-sulfonate

ethyl 3,6-ditert-butylnaphthalene-1-sulfonate (PubChem CID 21721) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is ethyl 3,6-ditert-butylnaphthalene-1-sulfonate.

Molecular Properties

Compound Nameethyl 3,6-ditert-butylnaphthalene-1-sulfonate
PubChem CID21721
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Nameethyl 3,6-ditert-butylnaphthalene-1-sulfonate
SMILESCCOS(=O)(=O)c1cc(C(C)(C)C)cc2cc(C(C)(C)C)ccc12
InChIInChI=1S/C20H28O3S/c1-8-23-24(21,22)18-13-16(20(5,6)7)12-14-11-15(19(2,3)4)9-10-17(14)18/h9-13H,8H2,1-7H3
InChIKeyZAMACTJOCIFTPJ-UHFFFAOYSA-N
XLogP5.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 55.16
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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Related Compounds

Naphthalenesulfonic acid, dibutyl-, sodium salt (1:1)
CID 23662405
Sodium diisopropylnaphthalenesulphonate
CID 162217
Sodium methylnaphthalenesulfonate
CID 23669609
Sodium 2,3-diisopropylnaphthalene-1-sulfonate
CID 23696338
Dinonylnaphthalenesulfonic acid
CID 93829
Naphthalenedisulfonic acid, dinonyl-
CID 108907
Naphthalenesulfonic acid, bis(1-methylethyl)-
CID 120039
Naphthalenesulfonic acid, bis(1-methylethyl)-, ammonium salt (1:1)
CID 162216
Naphthalenesulfonic acid, dinonyl-, sodium salt (1:1)
CID 23688928
Naphthalenesulfonic acid, butyl-, sodium salt (1:1)
CID 56841915
Sodium Dibunate
CID 23672302
naphthalenesulfonic acid, (1-methylethyl)-, sodium salt
CID 23681156

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-ditert-butylnaphthalene-1-sulfonate?
The IUPAC name of ethyl 3,6-ditert-butylnaphthalene-1-sulfonate (CID 21721) is ethyl 3,6-ditert-butylnaphthalene-1-sulfonate.
What is the SMILES notation for ethyl 3,6-ditert-butylnaphthalene-1-sulfonate?
The canonical SMILES for ethyl 3,6-ditert-butylnaphthalene-1-sulfonate is CCOS(=O)(=O)c1cc(C(C)(C)C)cc2cc(C(C)(C)C)ccc12.
What is the InChIKey of ethyl 3,6-ditert-butylnaphthalene-1-sulfonate?
The InChIKey is ZAMACTJOCIFTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S/c1-8-23-24(21,22)18-13-16(20(5,6)7)12-14-11-15(19(2,3)4)9-10-17(14)18/h9-13H,8H2,1-7H3.
What are the key properties of ethyl 3,6-ditert-butylnaphthalene-1-sulfonate?
ethyl 3,6-ditert-butylnaphthalene-1-sulfonate has a molecular weight of 348.51 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-ditert-butylnaphthalene-1-sulfonate is sourced from PubChem (CID 21721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).