sodium 3,7-ditert-butylnaphthalene-1-sulfonate

C18H23NaO3S — CID 23661870

IUPACsodium 3,7-ditert-butylnaphthalene-1-sulfonate
SMILESCC(C)(C)c1cc(S(=O)(=O)[O-])c2cc(C(C)(C)C)ccc2c1.[Na+]
InChIInChI=1S/C18H24O3S.Na/c1-17(2,3)13-8-7-12-9-14(18(4,5)6)11-16(15(12)10-13)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21);/q;+1/p-1
InChIKeyUOYJZZSAQBMLJF-UHFFFAOYSA-M
MW342.44 g/mol
LogP1.34
Rot. Bonds1

About sodium 3,7-ditert-butylnaphthalene-1-sulfonate

sodium 3,7-ditert-butylnaphthalene-1-sulfonate (PubChem CID 23661870) has the molecular formula C18H23NaO3S and a molecular weight of 342.44 g/mol. Its IUPAC name is sodium 3,7-ditert-butylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 3,7-ditert-butylnaphthalene-1-sulfonate
PubChem CID23661870
Molecular FormulaC18H23NaO3S
Molecular Weight342.44 g/mol
Exact Mass342.13
IUPAC Namesodium 3,7-ditert-butylnaphthalene-1-sulfonate
SMILESCC(C)(C)c1cc(S(=O)(=O)[O-])c2cc(C(C)(C)C)ccc2c1.[Na+]
InChIInChI=1S/C18H24O3S.Na/c1-17(2,3)13-8-7-12-9-14(18(4,5)6)11-16(15(12)10-13)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21);/q;+1/p-1
InChIKeyUOYJZZSAQBMLJF-UHFFFAOYSA-M
XLogP1.34
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium 1-naphthalenesulfonate
CID 23661867
1-Naphthalenesulfonic acid
CID 6812
Disodium 1,5-naphthalenedisulfonate
CID 74248
Ethyl 3,6-bis(1,1-dimethylethyl)-1-naphthalenesulfonate
CID 21721
Dinonylnaphthalenesulfonic acid
CID 93829
Naphthalenedisulfonic acid, dinonyl-
CID 108907
Naphthalenesulfonic acid, dinonyl-, barium salt (2:1)
CID 160104
Naphthalenesulfonic acid, dinonyl-, zinc salt (2:1)
CID 18401379
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

Frequently Asked Questions

What is the IUPAC name of sodium 3,7-ditert-butylnaphthalene-1-sulfonate?
The IUPAC name of sodium 3,7-ditert-butylnaphthalene-1-sulfonate (CID 23661870) is sodium 3,7-ditert-butylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 3,7-ditert-butylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 3,7-ditert-butylnaphthalene-1-sulfonate is CC(C)(C)c1cc(S(=O)(=O)[O-])c2cc(C(C)(C)C)ccc2c1.[Na+].
What is the InChIKey of sodium 3,7-ditert-butylnaphthalene-1-sulfonate?
The InChIKey is UOYJZZSAQBMLJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24O3S.Na/c1-17(2,3)13-8-7-12-9-14(18(4,5)6)11-16(15(12)10-13)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 3,7-ditert-butylnaphthalene-1-sulfonate?
sodium 3,7-ditert-butylnaphthalene-1-sulfonate has a molecular weight of 342.44 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,7-ditert-butylnaphthalene-1-sulfonate is sourced from PubChem (CID 23661870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).