sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate

C18H23NaO3S — CID 101397592

IUPACsodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate
SMILESCC(C)Cc1cccc2c(CC(C)C)c(S(=O)(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C18H24O3S.Na/c1-12(2)10-14-6-5-7-16-15(14)8-9-18(22(19,20)21)17(16)11-13(3)4;/h5-9,12-13H,10-11H2,1-4H3,(H,19,20,21);/q;+1/p-1
InChIKeyCAFBWAVZNOIBDM-UHFFFAOYSA-M
MW342.44 g/mol
LogP1.14
Rot. Bonds5

About sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate

sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate (PubChem CID 101397592) has the molecular formula C18H23NaO3S and a molecular weight of 342.44 g/mol. Its IUPAC name is sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate
PubChem CID101397592
Molecular FormulaC18H23NaO3S
Molecular Weight342.44 g/mol
Exact Mass342.13
IUPAC Namesodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate
SMILESCC(C)Cc1cccc2c(CC(C)C)c(S(=O)(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C18H24O3S.Na/c1-12(2)10-14-6-5-7-16-15(14)8-9-18(22(19,20)21)17(16)11-13(3)4;/h5-9,12-13H,10-11H2,1-4H3,(H,19,20,21);/q;+1/p-1
InChIKeyCAFBWAVZNOIBDM-UHFFFAOYSA-M
XLogP1.14
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101
potassium 1,5-di(tridecyl)naphthalene-2-sulfonate
CID 101324117
barium(2+);bis(1,5-dioctylnaphthalene-2-sulfonate)
CID 101319470
5-(2-methylpropyl)naphthalen-1-amine
CID 134233133
potassium 5,6-diethylnaphthalene-1-sulfonate
CID 101322426
sodium 2-(3-methylbutyl)benzenesulfonate
CID 156759154
2-methoxy-3-(2-methylpropyl)benzenesulfonamide
CID 141351219
sodium 4-propylnaphthalene-1-sulfonate
CID 23722881
1-(aminosulfonimidoyl)-2-(2-methylpropyl)benzene
CID 162446270
sodium 5,6-di(tetradecyl)naphthalene-1-sulfonate
CID 101324425
sodium 5,6-didecylnaphthalene-1-sulfonate
CID 101324343
calcium bis(5,7-diethylnaphthalene-1-sulfonate)
CID 101324467

Frequently Asked Questions

What is the IUPAC name of sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate?
The IUPAC name of sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate (CID 101397592) is sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate.
What is the SMILES notation for sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate?
The canonical SMILES for sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate is CC(C)Cc1cccc2c(CC(C)C)c(S(=O)(=O)[O-])ccc12.[Na+].
What is the InChIKey of sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate?
The InChIKey is CAFBWAVZNOIBDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24O3S.Na/c1-12(2)10-14-6-5-7-16-15(14)8-9-18(22(19,20)21)17(16)11-13(3)4;/h5-9,12-13H,10-11H2,1-4H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate?
sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate has a molecular weight of 342.44 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,5-bis(2-methylpropyl)naphthalene-2-sulfonate is sourced from PubChem (CID 101397592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).