sodium 2,3-dihexylnaphthalene-1-sulfonate

C22H31NaO3S — CID 101324251

IUPACsodium 2,3-dihexylnaphthalene-1-sulfonate
SMILESCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCC.[Na+]
InChIInChI=1S/C22H32O3S.Na/c1-3-5-7-9-13-18-17-19-14-11-12-16-21(19)22(26(23,24)25)20(18)15-10-8-6-4-2;/h11-12,14,16-17H,3-10,13,15H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyKHWCOENUQCRLKU-UHFFFAOYSA-M
MW398.54 g/mol
LogP2.99
Rot. Bonds11

About sodium 2,3-dihexylnaphthalene-1-sulfonate

sodium 2,3-dihexylnaphthalene-1-sulfonate (PubChem CID 101324251) has the molecular formula C22H31NaO3S and a molecular weight of 398.54 g/mol. Its IUPAC name is sodium 2,3-dihexylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 2,3-dihexylnaphthalene-1-sulfonate
PubChem CID101324251
Molecular FormulaC22H31NaO3S
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Namesodium 2,3-dihexylnaphthalene-1-sulfonate
SMILESCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCC.[Na+]
InChIInChI=1S/C22H32O3S.Na/c1-3-5-7-9-13-18-17-19-14-11-12-16-21(19)22(26(23,24)25)20(18)15-10-8-6-4-2;/h11-12,14,16-17H,3-10,13,15H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyKHWCOENUQCRLKU-UHFFFAOYSA-M
XLogP2.99
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.99
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

sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
zinc bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101310013
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
CID 150514698
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-dihexylnaphthalene-1-sulfonate?
The IUPAC name of sodium 2,3-dihexylnaphthalene-1-sulfonate (CID 101324251) is sodium 2,3-dihexylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 2,3-dihexylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 2,3-dihexylnaphthalene-1-sulfonate is CCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCC.[Na+].
What is the InChIKey of sodium 2,3-dihexylnaphthalene-1-sulfonate?
The InChIKey is KHWCOENUQCRLKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32O3S.Na/c1-3-5-7-9-13-18-17-19-14-11-12-16-21(19)22(26(23,24)25)20(18)15-10-8-6-4-2;/h11-12,14,16-17H,3-10,13,15H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2,3-dihexylnaphthalene-1-sulfonate?
sodium 2,3-dihexylnaphthalene-1-sulfonate has a molecular weight of 398.54 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-dihexylnaphthalene-1-sulfonate is sourced from PubChem (CID 101324251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).