tert-butyl naphthalene-1-sulfonate

C14H16O3S — CID 22062611

IUPACtert-butyl naphthalene-1-sulfonate
SMILESCC(C)(C)OS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C14H16O3S/c1-14(2,3)17-18(15,16)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3
InChIKeyRSEHMVDVWGHIAQ-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl naphthalene-1-sulfonate

tert-butyl naphthalene-1-sulfonate (PubChem CID 22062611) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is tert-butyl naphthalene-1-sulfonate.

Molecular Properties

Compound Nametert-butyl naphthalene-1-sulfonate
PubChem CID22062611
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Nametert-butyl naphthalene-1-sulfonate
SMILESCC(C)(C)OS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C14H16O3S/c1-14(2,3)17-18(15,16)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3
InChIKeyRSEHMVDVWGHIAQ-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.34
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

sodium;tert-butyl naphthalene-1-sulfonate;hydride
CID 173385942
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
naphthalen-1-ylsulfonyloxysulfinyl naphthalene-1-sulfonate
CID 174434530
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
[(E)-prop-1-enyl] naphthalene-1-sulfonate
CID 91388365
barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 174997305
1-methylsulfonylnaphthalene
CID 11206535
[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
CID 57352872
CID 57352872
tetracosyl naphthalene-1-sulfonate
CID 158617627
Dialuminumtris[methylenebisnaphthalenesulfonate]
CID 118856365
N-(2-amino-2-methylpropyl)naphthalene-1-sulfonamide
CID 84591300

Frequently Asked Questions

What is the IUPAC name of tert-butyl naphthalene-1-sulfonate?
The IUPAC name of tert-butyl naphthalene-1-sulfonate (CID 22062611) is tert-butyl naphthalene-1-sulfonate.
What is the SMILES notation for tert-butyl naphthalene-1-sulfonate?
The canonical SMILES for tert-butyl naphthalene-1-sulfonate is CC(C)(C)OS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of tert-butyl naphthalene-1-sulfonate?
The InChIKey is RSEHMVDVWGHIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-14(2,3)17-18(15,16)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3.
What are the key properties of tert-butyl naphthalene-1-sulfonate?
tert-butyl naphthalene-1-sulfonate has a molecular weight of 264.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl naphthalene-1-sulfonate is sourced from PubChem (CID 22062611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).