sodium 5-propan-2-ylnaphthalene-1-sulfonate

C13H13NaO3S — CID 23681156

IUPACsodium 5-propan-2-ylnaphthalene-1-sulfonate
SMILESCC(C)c1cccc2c(S(=O)(=O)[O-])cccc12.[Na+]
InChIInChI=1S/C13H14O3S.Na/c1-9(2)10-5-3-7-12-11(10)6-4-8-13(12)17(14,15)16;/h3-9H,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyAZXQLMRILCCVDW-UHFFFAOYSA-M
MW272.30 g/mol
LogP-0.13
Rot. Bonds2

About sodium 5-propan-2-ylnaphthalene-1-sulfonate

sodium 5-propan-2-ylnaphthalene-1-sulfonate (PubChem CID 23681156) has the molecular formula C13H13NaO3S and a molecular weight of 272.30 g/mol. Its IUPAC name is sodium 5-propan-2-ylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 5-propan-2-ylnaphthalene-1-sulfonate
PubChem CID23681156
Molecular FormulaC13H13NaO3S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Namesodium 5-propan-2-ylnaphthalene-1-sulfonate
SMILESCC(C)c1cccc2c(S(=O)(=O)[O-])cccc12.[Na+]
InChIInChI=1S/C13H14O3S.Na/c1-9(2)10-5-3-7-12-11(10)6-4-8-13(12)17(14,15)16;/h3-9H,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyAZXQLMRILCCVDW-UHFFFAOYSA-M
XLogP-0.13
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.13
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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Frequently Asked Questions

What is the IUPAC name of sodium 5-propan-2-ylnaphthalene-1-sulfonate?
The IUPAC name of sodium 5-propan-2-ylnaphthalene-1-sulfonate (CID 23681156) is sodium 5-propan-2-ylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 5-propan-2-ylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 5-propan-2-ylnaphthalene-1-sulfonate is CC(C)c1cccc2c(S(=O)(=O)[O-])cccc12.[Na+].
What is the InChIKey of sodium 5-propan-2-ylnaphthalene-1-sulfonate?
The InChIKey is AZXQLMRILCCVDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O3S.Na/c1-9(2)10-5-3-7-12-11(10)6-4-8-13(12)17(14,15)16;/h3-9H,1-2H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 5-propan-2-ylnaphthalene-1-sulfonate?
sodium 5-propan-2-ylnaphthalene-1-sulfonate has a molecular weight of 272.30 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-propan-2-ylnaphthalene-1-sulfonate is sourced from PubChem (CID 23681156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).