1-tert-butyl-5-methylnaphthalene-2-sulfonate

C15H17O3S- — CID 58844008

IUPAC1-tert-butyl-5-methylnaphthalene-2-sulfonate
SMILESCc1cccc2c(C(C)(C)C)c(S(=O)(=O)[O-])ccc12
InChIInChI=1S/C15H18O3S/c1-10-6-5-7-12-11(10)8-9-13(19(16,17)18)14(12)15(2,3)4/h5-9H,1-4H3,(H,16,17,18)/p-1
InChIKeyIDYDEEJWUXRKRA-UHFFFAOYSA-M
MW277.37 g/mol
LogP3.35
Rot. Bonds1

About 1-tert-butyl-5-methylnaphthalene-2-sulfonate

1-tert-butyl-5-methylnaphthalene-2-sulfonate (PubChem CID 58844008) has the molecular formula C15H17O3S- and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-tert-butyl-5-methylnaphthalene-2-sulfonate.

Molecular Properties

Compound Name1-tert-butyl-5-methylnaphthalene-2-sulfonate
PubChem CID58844008
Molecular FormulaC15H17O3S-
Molecular Weight277.37 g/mol
Exact Mass277.09
IUPAC Name1-tert-butyl-5-methylnaphthalene-2-sulfonate
SMILESCc1cccc2c(C(C)(C)C)c(S(=O)(=O)[O-])ccc12
InChIInChI=1S/C15H18O3S/c1-10-6-5-7-12-11(10)8-9-13(19(16,17)18)14(12)15(2,3)4/h5-9H,1-4H3,(H,16,17,18)/p-1
InChIKeyIDYDEEJWUXRKRA-UHFFFAOYSA-M
XLogP3.35
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.35
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

calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
1-tert-butyl-5-methylnaphthalen-2-ol
CID 167253072
4,5-dimethylnaphthalene-1-sulfonate
CID 54458023
3,5-dimethylnaphthalene-1-sulfonate;ethane
CID 54368356
sodium 5,8-dimethylnaphthalene-1-sulfonate
CID 101324170
1,5-dimethylnaphthalene
CID 162159355
bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate
CID 139089092
calcium bis(3,5-dimethylnaphthalene-2-sulfonate)
CID 101325211
dipotassium;2-methylnaphthalene-1,5-disulfonate
CID 20739196
2,6-dimethylbenzenesulfonate
CID 3015432
potassium 2,6-dimethylbenzenesulfonate
CID 23703042
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methylnaphthalene-2-sulfonate?
The IUPAC name of 1-tert-butyl-5-methylnaphthalene-2-sulfonate (CID 58844008) is 1-tert-butyl-5-methylnaphthalene-2-sulfonate.
What is the SMILES notation for 1-tert-butyl-5-methylnaphthalene-2-sulfonate?
The canonical SMILES for 1-tert-butyl-5-methylnaphthalene-2-sulfonate is Cc1cccc2c(C(C)(C)C)c(S(=O)(=O)[O-])ccc12.
What is the InChIKey of 1-tert-butyl-5-methylnaphthalene-2-sulfonate?
The InChIKey is IDYDEEJWUXRKRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18O3S/c1-10-6-5-7-12-11(10)8-9-13(19(16,17)18)14(12)15(2,3)4/h5-9H,1-4H3,(H,16,17,18)/p-1.
What are the key properties of 1-tert-butyl-5-methylnaphthalene-2-sulfonate?
1-tert-butyl-5-methylnaphthalene-2-sulfonate has a molecular weight of 277.37 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methylnaphthalene-2-sulfonate is sourced from PubChem (CID 58844008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).