sodium 6,7-dipropylnaphthalene-2-sulfonate

C16H19NaO3S — CID 101324973

IUPACsodium 6,7-dipropylnaphthalene-2-sulfonate
SMILESCCCc1cc2ccc(S(=O)(=O)[O-])cc2cc1CCC.[Na+]
InChIInChI=1S/C16H20O3S.Na/c1-3-5-12-9-14-7-8-16(20(17,18)19)11-15(14)10-13(12)6-4-2;/h7-11H,3-6H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyACRJNZKKNCCAQC-UHFFFAOYSA-M
MW314.38 g/mol
LogP0.65
Rot. Bonds5

About sodium 6,7-dipropylnaphthalene-2-sulfonate

sodium 6,7-dipropylnaphthalene-2-sulfonate (PubChem CID 101324973) has the molecular formula C16H19NaO3S and a molecular weight of 314.38 g/mol. Its IUPAC name is sodium 6,7-dipropylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 6,7-dipropylnaphthalene-2-sulfonate
PubChem CID101324973
Molecular FormulaC16H19NaO3S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Namesodium 6,7-dipropylnaphthalene-2-sulfonate
SMILESCCCc1cc2ccc(S(=O)(=O)[O-])cc2cc1CCC.[Na+]
InChIInChI=1S/C16H20O3S.Na/c1-3-5-12-9-14-7-8-16(20(17,18)19)11-15(14)10-13(12)6-4-2;/h7-11H,3-6H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyACRJNZKKNCCAQC-UHFFFAOYSA-M
XLogP0.65
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.65
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 6,7-dipropylnaphthalene-2-sulfonate?
The IUPAC name of sodium 6,7-dipropylnaphthalene-2-sulfonate (CID 101324973) is sodium 6,7-dipropylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 6,7-dipropylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 6,7-dipropylnaphthalene-2-sulfonate is CCCc1cc2ccc(S(=O)(=O)[O-])cc2cc1CCC.[Na+].
What is the InChIKey of sodium 6,7-dipropylnaphthalene-2-sulfonate?
The InChIKey is ACRJNZKKNCCAQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20O3S.Na/c1-3-5-12-9-14-7-8-16(20(17,18)19)11-15(14)10-13(12)6-4-2;/h7-11H,3-6H2,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 6,7-dipropylnaphthalene-2-sulfonate?
sodium 6,7-dipropylnaphthalene-2-sulfonate has a molecular weight of 314.38 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6,7-dipropylnaphthalene-2-sulfonate is sourced from PubChem (CID 101324973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).