2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid

C18H22O5S — CID 101291180

IUPAC2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
SMILESCCCCCCc1cc(Oc2ccccc2)c(O)cc1S(=O)(=O)O
InChIInChI=1S/C18H22O5S/c1-2-3-4-6-9-14-12-17(23-15-10-7-5-8-11-15)16(19)13-18(14)24(20,21)22/h5,7-8,10-13,19H,2-4,6,9H2,1H3,(H,20,21,22)
InChIKeyLMKASTRRWXAKJT-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.55
Rot. Bonds8

About 2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid

2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid (PubChem CID 101291180) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
PubChem CID101291180
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
SMILESCCCCCCc1cc(Oc2ccccc2)c(O)cc1S(=O)(=O)O
InChIInChI=1S/C18H22O5S/c1-2-3-4-6-9-14-12-17(23-15-10-7-5-8-11-15)16(19)13-18(14)24(20,21)22/h5,7-8,10-13,19H,2-4,6,9H2,1H3,(H,20,21,22)
InChIKeyLMKASTRRWXAKJT-UHFFFAOYSA-N
XLogP4.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.55
H-Bond Donors ≤ 52
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

5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460
5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
CID 101296418
4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
CID 101294163
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
2-heptyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291770
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
4-hydroxy-3-phenoxy-5-tridecylbenzenesulfonic acid
CID 101296400

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid?
The IUPAC name of 2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid (CID 101291180) is 2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid.
What is the SMILES notation for 2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid?
The canonical SMILES for 2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid is CCCCCCc1cc(Oc2ccccc2)c(O)cc1S(=O)(=O)O.
What is the InChIKey of 2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid?
The InChIKey is LMKASTRRWXAKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-2-3-4-6-9-14-12-17(23-15-10-7-5-8-11-15)16(19)13-18(14)24(20,21)22/h5,7-8,10-13,19H,2-4,6,9H2,1H3,(H,20,21,22).
What are the key properties of 2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid?
2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid has a molecular weight of 350.44 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid is sourced from PubChem (CID 101291180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).