sodium 2-dodecyl-6-hydroxybenzenesulfonate

C18H29NaO4S — CID 23675407

IUPACsodium 2-dodecyl-6-hydroxybenzenesulfonate
SMILESCCCCCCCCCCCCc1cccc(O)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(19)18(16)23(20,21)22;/h12,14-15,19H,2-11,13H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyHRBQNFLXGXPFIP-UHFFFAOYSA-M
MW364.48 g/mol
LogP1.76
Rot. Bonds12

About sodium 2-dodecyl-6-hydroxybenzenesulfonate

sodium 2-dodecyl-6-hydroxybenzenesulfonate (PubChem CID 23675407) has the molecular formula C18H29NaO4S and a molecular weight of 364.48 g/mol. Its IUPAC name is sodium 2-dodecyl-6-hydroxybenzenesulfonate.

Molecular Properties

Compound Namesodium 2-dodecyl-6-hydroxybenzenesulfonate
PubChem CID23675407
Molecular FormulaC18H29NaO4S
Molecular Weight364.48 g/mol
Exact Mass364.17
IUPAC Namesodium 2-dodecyl-6-hydroxybenzenesulfonate
SMILESCCCCCCCCCCCCc1cccc(O)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(19)18(16)23(20,21)22;/h12,14-15,19H,2-11,13H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyHRBQNFLXGXPFIP-UHFFFAOYSA-M
XLogP1.76
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.76
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

2-dodecyl-6-hydroxybenzenesulfonic acid
CID 23044763
dicopper bis(2-nonyl-6-oxidobenzenesulfonate)
CID 173214566
barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)
CID 87559474
sodium 2,5-di(tridecyl)naphthalene-1-sulfonate
CID 101324391
calcium bis(2,5-dihexylnaphthalene-1-sulfonate)
CID 101324536
calcium bis(2,8-didecylnaphthalene-1-sulfonate)
CID 101324617
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
3-octylbenzene-1,2-disulfonic acid
CID 18944592

Frequently Asked Questions

What is the IUPAC name of sodium 2-dodecyl-6-hydroxybenzenesulfonate?
The IUPAC name of sodium 2-dodecyl-6-hydroxybenzenesulfonate (CID 23675407) is sodium 2-dodecyl-6-hydroxybenzenesulfonate.
What is the SMILES notation for sodium 2-dodecyl-6-hydroxybenzenesulfonate?
The canonical SMILES for sodium 2-dodecyl-6-hydroxybenzenesulfonate is CCCCCCCCCCCCc1cccc(O)c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-dodecyl-6-hydroxybenzenesulfonate?
The InChIKey is HRBQNFLXGXPFIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(19)18(16)23(20,21)22;/h12,14-15,19H,2-11,13H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 2-dodecyl-6-hydroxybenzenesulfonate?
sodium 2-dodecyl-6-hydroxybenzenesulfonate has a molecular weight of 364.48 g/mol, XLogP of 1.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-dodecyl-6-hydroxybenzenesulfonate is sourced from PubChem (CID 23675407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).