sodium 4,8-dipentylnaphthalene-2-sulfonate

C20H27NaO3S — CID 101325008

IUPACsodium 4,8-dipentylnaphthalene-2-sulfonate
SMILESCCCCCc1cc(S(=O)(=O)[O-])cc2c(CCCCC)cccc12.[Na+]
InChIInChI=1S/C20H28O3S.Na/c1-3-5-7-10-16-12-9-13-19-17(11-8-6-4-2)14-18(15-20(16)19)24(21,22)23;/h9,12-15H,3-8,10-11H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyVGJNXHAAZVSSGG-UHFFFAOYSA-M
MW370.49 g/mol
LogP2.21
Rot. Bonds9

About sodium 4,8-dipentylnaphthalene-2-sulfonate

sodium 4,8-dipentylnaphthalene-2-sulfonate (PubChem CID 101325008) has the molecular formula C20H27NaO3S and a molecular weight of 370.49 g/mol. Its IUPAC name is sodium 4,8-dipentylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 4,8-dipentylnaphthalene-2-sulfonate
PubChem CID101325008
Molecular FormulaC20H27NaO3S
Molecular Weight370.49 g/mol
Exact Mass370.16
IUPAC Namesodium 4,8-dipentylnaphthalene-2-sulfonate
SMILESCCCCCc1cc(S(=O)(=O)[O-])cc2c(CCCCC)cccc12.[Na+]
InChIInChI=1S/C20H28O3S.Na/c1-3-5-7-10-16-12-9-13-19-17(11-8-6-4-2)14-18(15-20(16)19)24(21,22)23;/h9,12-15H,3-8,10-11H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyVGJNXHAAZVSSGG-UHFFFAOYSA-M
XLogP2.21
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101325446
barium(2+);bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101319618
potassium 4,8-dipropylnaphthalene-2-sulfonate
CID 101323881
CID 101310112
CID 101310112
calcium bis(5,8-dipentylnaphthalene-2-sulfonate)
CID 101325305
barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
CID 101319624
potassium 5,8-dihexylnaphthalene-2-sulfonate
CID 101323985
potassium 4-hexylnaphthalene-2-sulfonate
CID 101317155
potassium 4-decylnaphthalene-2-sulfonate
CID 101317209
potassium 8-butylnaphthalene-2-sulfonate
CID 101317133
sodium 2,5-di(tridecyl)naphthalene-1-sulfonate
CID 101324391
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189

Frequently Asked Questions

What is the IUPAC name of sodium 4,8-dipentylnaphthalene-2-sulfonate?
The IUPAC name of sodium 4,8-dipentylnaphthalene-2-sulfonate (CID 101325008) is sodium 4,8-dipentylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 4,8-dipentylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 4,8-dipentylnaphthalene-2-sulfonate is CCCCCc1cc(S(=O)(=O)[O-])cc2c(CCCCC)cccc12.[Na+].
What is the InChIKey of sodium 4,8-dipentylnaphthalene-2-sulfonate?
The InChIKey is VGJNXHAAZVSSGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H28O3S.Na/c1-3-5-7-10-16-12-9-13-19-17(11-8-6-4-2)14-18(15-20(16)19)24(21,22)23;/h9,12-15H,3-8,10-11H2,1-2H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 4,8-dipentylnaphthalene-2-sulfonate?
sodium 4,8-dipentylnaphthalene-2-sulfonate has a molecular weight of 370.49 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,8-dipentylnaphthalene-2-sulfonate is sourced from PubChem (CID 101325008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).