sodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate

C16H19NaO3S — CID 23696338

IUPACsodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate
SMILESCC(C)c1cc2ccccc2c(S(=O)(=O)[O-])c1C(C)C.[Na+]
InChIInChI=1S/C16H20O3S.Na/c1-10(2)14-9-12-7-5-6-8-13(12)16(20(17,18)19)15(14)11(3)4;/h5-11H,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyRUQIYMSRQQCKIK-UHFFFAOYSA-M
MW314.38 g/mol
LogP0.99
Rot. Bonds3

About sodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate

sodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate (PubChem CID 23696338) has the molecular formula C16H19NaO3S and a molecular weight of 314.38 g/mol. Its IUPAC name is sodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate
PubChem CID23696338
Molecular FormulaC16H19NaO3S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Namesodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate
SMILESCC(C)c1cc2ccccc2c(S(=O)(=O)[O-])c1C(C)C.[Na+]
InChIInChI=1S/C16H20O3S.Na/c1-10(2)14-9-12-7-5-6-8-13(12)16(20(17,18)19)15(14)11(3)4;/h5-11H,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyRUQIYMSRQQCKIK-UHFFFAOYSA-M
XLogP0.99
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.99
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 2,3-di(propan-2-yl)naphthalene-1-sulfonate?
The IUPAC name of sodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate (CID 23696338) is sodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate.
What is the SMILES notation for sodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate?
The canonical SMILES for sodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate is CC(C)c1cc2ccccc2c(S(=O)(=O)[O-])c1C(C)C.[Na+].
What is the InChIKey of sodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate?
The InChIKey is RUQIYMSRQQCKIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20O3S.Na/c1-10(2)14-9-12-7-5-6-8-13(12)16(20(17,18)19)15(14)11(3)4;/h5-11H,1-4H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate?
sodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate has a molecular weight of 314.38 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-di(propan-2-yl)naphthalene-1-sulfonate is sourced from PubChem (CID 23696338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).