5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid

C22H38O4S — CID 54274624

IUPAC5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
SMILESCCCCCCCCOc1ccc(C(C)(C)CCCCC)cc1S(=O)(=O)O
InChIInChI=1S/C22H38O4S/c1-5-7-9-10-11-13-17-26-20-15-14-19(18-21(20)27(23,24)25)22(3,4)16-12-8-6-2/h14-15,18H,5-13,16-17H2,1-4H3,(H,23,24,25)
InChIKeyJXYTVKDMVVMLRI-UHFFFAOYSA-N
MW398.61 g/mol
LogP6.53
Rot. Bonds14

About 5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid

5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid (PubChem CID 54274624) has the molecular formula C22H38O4S and a molecular weight of 398.61 g/mol. Its IUPAC name is 5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
PubChem CID54274624
Molecular FormulaC22H38O4S
Molecular Weight398.61 g/mol
Exact Mass398.25
IUPAC Name5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
SMILESCCCCCCCCOc1ccc(C(C)(C)CCCCC)cc1S(=O)(=O)O
InChIInChI=1S/C22H38O4S/c1-5-7-9-10-11-13-17-26-20-15-14-19(18-21(20)27(23,24)25)22(3,4)16-12-8-6-2/h14-15,18H,5-13,16-17H2,1-4H3,(H,23,24,25)
InChIKeyJXYTVKDMVVMLRI-UHFFFAOYSA-N
XLogP6.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 56.53
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

5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide
CID 54107930
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride
CID 139633642
5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 54011921
2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
CID 54425334
2-octadecoxybenzenesulfonic acid
CID 154123523
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
CID 54418079
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride
CID 86184522
bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate
CID 141011315
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid?
The IUPAC name of 5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid (CID 54274624) is 5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid.
What is the SMILES notation for 5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid?
The canonical SMILES for 5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid is CCCCCCCCOc1ccc(C(C)(C)CCCCC)cc1S(=O)(=O)O.
What is the InChIKey of 5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid?
The InChIKey is JXYTVKDMVVMLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4S/c1-5-7-9-10-11-13-17-26-20-15-14-19(18-21(20)27(23,24)25)22(3,4)16-12-8-6-2/h14-15,18H,5-13,16-17H2,1-4H3,(H,23,24,25).
What are the key properties of 5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid?
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid has a molecular weight of 398.61 g/mol, XLogP of 6.53, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid is sourced from PubChem (CID 54274624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).