sodium;tert-butyl naphthalene-1-sulfonate;hydride

C14H17NaO3S — CID 173385942

IUPACsodium;tert-butyl naphthalene-1-sulfonate;hydride
SMILESCC(C)(C)OS(=O)(=O)c1cccc2ccccc12.[H-].[Na+]
InChIInChI=1S/C14H16O3S.Na.H/c1-14(2,3)17-18(15,16)13-10-6-8-11-7-4-5-9-12(11)13;;/h4-10H,1-3H3;;/q;+1;-1
InChIKeySQMLSXCPHCHPRG-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.46
Rot. Bonds2

About sodium;tert-butyl naphthalene-1-sulfonate;hydride

sodium;tert-butyl naphthalene-1-sulfonate;hydride (PubChem CID 173385942) has the molecular formula C14H17NaO3S and a molecular weight of 288.34 g/mol. Its IUPAC name is sodium;tert-butyl naphthalene-1-sulfonate;hydride.

Molecular Properties

Compound Namesodium;tert-butyl naphthalene-1-sulfonate;hydride
PubChem CID173385942
Molecular FormulaC14H17NaO3S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Namesodium;tert-butyl naphthalene-1-sulfonate;hydride
SMILESCC(C)(C)OS(=O)(=O)c1cccc2ccccc12.[H-].[Na+]
InChIInChI=1S/C14H16O3S.Na.H/c1-14(2,3)17-18(15,16)13-10-6-8-11-7-4-5-9-12(11)13;;/h4-10H,1-3H3;;/q;+1;-1
InChIKeySQMLSXCPHCHPRG-UHFFFAOYSA-N
XLogP0.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.46
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

tert-butyl naphthalene-1-sulfonate
CID 22062611
naphthalen-1-ylsulfonyloxysulfinyl naphthalene-1-sulfonate
CID 174434530
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 174997305
calcium;sodium;carboxy naphthalene-1-sulfonate;hydride
CID 175313978
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
[(E)-prop-1-enyl] naphthalene-1-sulfonate
CID 91388365
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
1-methylsulfonylnaphthalene
CID 11206535
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
disodium;hydride;naphthalene-1-sulfonic acid;sulfuric acid
CID 174856610
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl naphthalene-1-sulfonate;hydride?
The IUPAC name of sodium;tert-butyl naphthalene-1-sulfonate;hydride (CID 173385942) is sodium;tert-butyl naphthalene-1-sulfonate;hydride.
What is the SMILES notation for sodium;tert-butyl naphthalene-1-sulfonate;hydride?
The canonical SMILES for sodium;tert-butyl naphthalene-1-sulfonate;hydride is CC(C)(C)OS(=O)(=O)c1cccc2ccccc12.[H-].[Na+].
What is the InChIKey of sodium;tert-butyl naphthalene-1-sulfonate;hydride?
The InChIKey is SQMLSXCPHCHPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S.Na.H/c1-14(2,3)17-18(15,16)13-10-6-8-11-7-4-5-9-12(11)13;;/h4-10H,1-3H3;;/q;+1;-1.
What are the key properties of sodium;tert-butyl naphthalene-1-sulfonate;hydride?
sodium;tert-butyl naphthalene-1-sulfonate;hydride has a molecular weight of 288.34 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl naphthalene-1-sulfonate;hydride is sourced from PubChem (CID 173385942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).