4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid

C19H24O5S — CID 101291696

IUPAC4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
SMILESCCCCCCCc1ccc(S(=O)(=O)O)c(Oc2ccccc2)c1O
InChIInChI=1S/C19H24O5S/c1-2-3-4-5-7-10-15-13-14-17(25(21,22)23)19(18(15)20)24-16-11-8-6-9-12-16/h6,8-9,11-14,20H,2-5,7,10H2,1H3,(H,21,22,23)
InChIKeyNJJKFUWRZZAOCY-UHFFFAOYSA-N
MW364.46 g/mol
LogP4.94
Rot. Bonds9

About 4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid

4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid (PubChem CID 101291696) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is 4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
PubChem CID101291696
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
SMILESCCCCCCCc1ccc(S(=O)(=O)O)c(Oc2ccccc2)c1O
InChIInChI=1S/C19H24O5S/c1-2-3-4-5-7-10-15-13-14-17(25(21,22)23)19(18(15)20)24-16-11-8-6-9-12-16/h6,8-9,11-14,20H,2-5,7,10H2,1H3,(H,21,22,23)
InChIKeyNJJKFUWRZZAOCY-UHFFFAOYSA-N
XLogP4.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 54.94
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

4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101294940
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
sodium 6-hexyl-2-phenoxy-3-sulfophenolate
CID 101291200
sodium 6-heptyl-2-phenoxy-3-sulfophenolate
CID 101291695
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100
sodium 3-heptyl-2-phenoxy-6-sulfophenolate
CID 101291721
2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid
CID 101296846
2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid
CID 101296366
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-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid?
The IUPAC name of 4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid (CID 101291696) is 4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid.
What is the SMILES notation for 4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid?
The canonical SMILES for 4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid is CCCCCCCc1ccc(S(=O)(=O)O)c(Oc2ccccc2)c1O.
What is the InChIKey of 4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid?
The InChIKey is NJJKFUWRZZAOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S/c1-2-3-4-5-7-10-15-13-14-17(25(21,22)23)19(18(15)20)24-16-11-8-6-9-12-16/h6,8-9,11-14,20H,2-5,7,10H2,1H3,(H,21,22,23).
What are the key properties of 4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid?
4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid has a molecular weight of 364.46 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid is sourced from PubChem (CID 101291696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).