3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid

C29H52O4S — CID 174752569

IUPAC3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCc1c(C)c(CCO)c(C)c(S(=O)(=O)O)c1C
InChIInChI=1S/C29H52O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-24(2)28(22-23-30)26(4)29(25(27)3)34(31,32)33/h30H,5-23H2,1-4H3,(H,31,32,33)
InChIKeyNVXVEIIZALYZLE-UHFFFAOYSA-N
MW496.80 g/mol
LogP8.20
Rot. Bonds20

About 3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid

3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid (PubChem CID 174752569) has the molecular formula C29H52O4S and a molecular weight of 496.80 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid
PubChem CID174752569
Molecular FormulaC29H52O4S
Molecular Weight496.80 g/mol
Exact Mass496.36
IUPAC Name3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCc1c(C)c(CCO)c(C)c(S(=O)(=O)O)c1C
InChIInChI=1S/C29H52O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-24(2)28(22-23-30)26(4)29(25(27)3)34(31,32)33/h30H,5-23H2,1-4H3,(H,31,32,33)
InChIKeyNVXVEIIZALYZLE-UHFFFAOYSA-N
XLogP8.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.80
LogP ≤ 58.20
H-Bond Donors ≤ 52
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

2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid
CID 175131285
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
2,3-dimethyl-6-tridecylbenzenesulfonic acid
CID 14205936
2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
3,4-dioctylbenzene-1,2-disulfonic acid
CID 18944593
4-hexylnaphthalene-1,2,3-trisulfonic acid
CID 18944600
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
sulfuric acid;tetradecan-1-ol
CID 87699970
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
4-amino-3-decylnaphthalene-1,2-disulfonic acid
CID 163283825
2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid
CID 20574290
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid?
The IUPAC name of 3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid (CID 174752569) is 3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid.
What is the SMILES notation for 3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid?
The canonical SMILES for 3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCCc1c(C)c(CCO)c(C)c(S(=O)(=O)O)c1C.
What is the InChIKey of 3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid?
The InChIKey is NVXVEIIZALYZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-24(2)28(22-23-30)26(4)29(25(27)3)34(31,32)33/h30H,5-23H2,1-4H3,(H,31,32,33).
What are the key properties of 3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid?
3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid has a molecular weight of 496.80 g/mol, XLogP of 8.20, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid is sourced from PubChem (CID 174752569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).