potassium 3,7-di(undecyl)naphthalene-2-sulfonate

C32H51KO3S — CID 101324082

IUPACpotassium 3,7-di(undecyl)naphthalene-2-sulfonate
SMILESCCCCCCCCCCCc1ccc2cc(CCCCCCCCCCC)c(S(=O)(=O)[O-])cc2c1.[K+]
InChIInChI=1S/C32H52O3S.K/c1-3-5-7-9-11-13-15-17-19-21-28-23-24-29-26-30(32(36(33,34)35)27-31(29)25-28)22-20-18-16-14-12-10-8-6-4-2;/h23-27H,3-22H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKeyCIDFDVNXXLNXLH-UHFFFAOYSA-M
MW554.92 g/mol
LogP6.89
Rot. Bonds21

About potassium 3,7-di(undecyl)naphthalene-2-sulfonate

potassium 3,7-di(undecyl)naphthalene-2-sulfonate (PubChem CID 101324082) has the molecular formula C32H51KO3S and a molecular weight of 554.92 g/mol. Its IUPAC name is potassium 3,7-di(undecyl)naphthalene-2-sulfonate.

Molecular Properties

Compound Namepotassium 3,7-di(undecyl)naphthalene-2-sulfonate
PubChem CID101324082
Molecular FormulaC32H51KO3S
Molecular Weight554.92 g/mol
Exact Mass554.32
IUPAC Namepotassium 3,7-di(undecyl)naphthalene-2-sulfonate
SMILESCCCCCCCCCCCc1ccc2cc(CCCCCCCCCCC)c(S(=O)(=O)[O-])cc2c1.[K+]
InChIInChI=1S/C32H52O3S.K/c1-3-5-7-9-11-13-15-17-19-21-28-23-24-29-26-30(32(36(33,34)35)27-31(29)25-28)22-20-18-16-14-12-10-8-6-4-2;/h23-27H,3-22H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKeyCIDFDVNXXLNXLH-UHFFFAOYSA-M
XLogP6.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 56.89
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

potassium 3,7-diheptylnaphthalene-2-sulfonate
CID 101323998
potassium 3,7-didodecylnaphthalene-2-sulfonate
CID 101324103
barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)
CID 101319732
calcium bis(3,7-dibutylnaphthalene-2-sulfonate)
CID 101325276
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
potassium 7-tetradecylnaphthalene-2-sulfonate
CID 101317266
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659
potassium 6,7-di(undecyl)naphthalene-2-sulfonate
CID 101324091
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
barium(2+);bis(3,7-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317

Frequently Asked Questions

What is the IUPAC name of potassium 3,7-di(undecyl)naphthalene-2-sulfonate?
The IUPAC name of potassium 3,7-di(undecyl)naphthalene-2-sulfonate (CID 101324082) is potassium 3,7-di(undecyl)naphthalene-2-sulfonate.
What is the SMILES notation for potassium 3,7-di(undecyl)naphthalene-2-sulfonate?
The canonical SMILES for potassium 3,7-di(undecyl)naphthalene-2-sulfonate is CCCCCCCCCCCc1ccc2cc(CCCCCCCCCCC)c(S(=O)(=O)[O-])cc2c1.[K+].
What is the InChIKey of potassium 3,7-di(undecyl)naphthalene-2-sulfonate?
The InChIKey is CIDFDVNXXLNXLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H52O3S.K/c1-3-5-7-9-11-13-15-17-19-21-28-23-24-29-26-30(32(36(33,34)35)27-31(29)25-28)22-20-18-16-14-12-10-8-6-4-2;/h23-27H,3-22H2,1-2H3,(H,33,34,35);/q;+1/p-1.
What are the key properties of potassium 3,7-di(undecyl)naphthalene-2-sulfonate?
potassium 3,7-di(undecyl)naphthalene-2-sulfonate has a molecular weight of 554.92 g/mol, XLogP of 6.89, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,7-di(undecyl)naphthalene-2-sulfonate is sourced from PubChem (CID 101324082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).