2-octadecoxybenzenesulfonic acid

C24H42O4S — CID 154123523

IUPAC2-octadecoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1S(=O)(=O)O
InChIInChI=1S/C24H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-23-20-17-18-21-24(23)29(25,26)27/h17-18,20-21H,2-16,19,22H2,1H3,(H,25,26,27)
InChIKeyNSVUKHWEMXNONL-UHFFFAOYSA-N
MW426.66 g/mol
LogP7.57
Rot. Bonds19

About 2-octadecoxybenzenesulfonic acid

2-octadecoxybenzenesulfonic acid (PubChem CID 154123523) has the molecular formula C24H42O4S and a molecular weight of 426.66 g/mol. Its IUPAC name is 2-octadecoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-octadecoxybenzenesulfonic acid
PubChem CID154123523
Molecular FormulaC24H42O4S
Molecular Weight426.66 g/mol
Exact Mass426.28
IUPAC Name2-octadecoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1S(=O)(=O)O
InChIInChI=1S/C24H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-23-20-17-18-21-24(23)29(25,26)27/h17-18,20-21H,2-16,19,22H2,1H3,(H,25,26,27)
InChIKeyNSVUKHWEMXNONL-UHFFFAOYSA-N
XLogP7.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.66
LogP ≤ 57.57
H-Bond Donors ≤ 51
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-butoxybenzenesulfonic acid
CID 22564598
sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene
CID 174402464
2-pentoxybenzenesulfonyl chloride
CID 87516954
1-ethylsulfonyl-2-pentoxybenzene;pentane
CID 174761718
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
(2-dodecoxyphenyl)methanesulfonic acid
CID 87286295
4-(2-pentoxyphenyl)sulfonylphenol
CID 101144520
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
2-butoxybenzenesulfonyl chloride
CID 21253032
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
2-tridecoxyphenol
CID 67178320

Frequently Asked Questions

What is the IUPAC name of 2-octadecoxybenzenesulfonic acid?
The IUPAC name of 2-octadecoxybenzenesulfonic acid (CID 154123523) is 2-octadecoxybenzenesulfonic acid.
What is the SMILES notation for 2-octadecoxybenzenesulfonic acid?
The canonical SMILES for 2-octadecoxybenzenesulfonic acid is CCCCCCCCCCCCCCCCCCOc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-octadecoxybenzenesulfonic acid?
The InChIKey is NSVUKHWEMXNONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-23-20-17-18-21-24(23)29(25,26)27/h17-18,20-21H,2-16,19,22H2,1H3,(H,25,26,27).
What are the key properties of 2-octadecoxybenzenesulfonic acid?
2-octadecoxybenzenesulfonic acid has a molecular weight of 426.66 g/mol, XLogP of 7.57, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecoxybenzenesulfonic acid is sourced from PubChem (CID 154123523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).