sodium 3,5-didodecyl-2-hydroxybenzenesulfonate

C30H53NaO4S — CID 141148043

IUPACsodium 3,5-didodecyl-2-hydroxybenzenesulfonate
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c(O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C30H54O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-28(30(31)29(26-27)35(32,33)34)24-22-20-18-16-14-12-10-8-6-4-2;/h25-26,31H,3-24H2,1-2H3,(H,32,33,34);/q;+1/p-1
InChIKeyGRSGTJVQWZGNAK-UHFFFAOYSA-M
MW532.81 g/mol
LogP6.23
Rot. Bonds23

About sodium 3,5-didodecyl-2-hydroxybenzenesulfonate

sodium 3,5-didodecyl-2-hydroxybenzenesulfonate (PubChem CID 141148043) has the molecular formula C30H53NaO4S and a molecular weight of 532.81 g/mol. Its IUPAC name is sodium 3,5-didodecyl-2-hydroxybenzenesulfonate.

Molecular Properties

Compound Namesodium 3,5-didodecyl-2-hydroxybenzenesulfonate
PubChem CID141148043
Molecular FormulaC30H53NaO4S
Molecular Weight532.81 g/mol
Exact Mass532.36
IUPAC Namesodium 3,5-didodecyl-2-hydroxybenzenesulfonate
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c(O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C30H54O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-28(30(31)29(26-27)35(32,33)34)24-22-20-18-16-14-12-10-8-6-4-2;/h25-26,31H,3-24H2,1-2H3,(H,32,33,34);/q;+1/p-1
InChIKeyGRSGTJVQWZGNAK-UHFFFAOYSA-M
XLogP6.23
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3,5-didodecyl-2-hydroxybenzenesulfonic acid
CID 20563301
amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate
CID 174531184
2,4,6-triheptylphenol
CID 139692303
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
4-butyl-2,6-didodecylphenol
CID 66619638
sodium 2-decyl-4-octyl-6-sulfophenolate
CID 102086608
sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate
CID 23693691
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate
CID 20839745
sodium 3,5-dihexylbenzenesulfonate
CID 20871089
2-iodyl-3,5-dioctadecylbenzenesulfonic acid
CID 23357737
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-didodecyl-2-hydroxybenzenesulfonate?
The IUPAC name of sodium 3,5-didodecyl-2-hydroxybenzenesulfonate (CID 141148043) is sodium 3,5-didodecyl-2-hydroxybenzenesulfonate.
What is the SMILES notation for sodium 3,5-didodecyl-2-hydroxybenzenesulfonate?
The canonical SMILES for sodium 3,5-didodecyl-2-hydroxybenzenesulfonate is CCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c(O)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3,5-didodecyl-2-hydroxybenzenesulfonate?
The InChIKey is GRSGTJVQWZGNAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H54O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-28(30(31)29(26-27)35(32,33)34)24-22-20-18-16-14-12-10-8-6-4-2;/h25-26,31H,3-24H2,1-2H3,(H,32,33,34);/q;+1/p-1.
What are the key properties of sodium 3,5-didodecyl-2-hydroxybenzenesulfonate?
sodium 3,5-didodecyl-2-hydroxybenzenesulfonate has a molecular weight of 532.81 g/mol, XLogP of 6.23, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-didodecyl-2-hydroxybenzenesulfonate is sourced from PubChem (CID 141148043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).