3-hydroxy-2-nonanoylbenzenesulfonic acid

C15H22O5S — CID 140985001

IUPAC3-hydroxy-2-nonanoylbenzenesulfonic acid
SMILESCCCCCCCCC(=O)c1c(O)cccc1S(=O)(=O)O
InChIInChI=1S/C15H22O5S/c1-2-3-4-5-6-7-9-12(16)15-13(17)10-8-11-14(15)21(18,19)20/h8,10-11,17H,2-7,9H2,1H3,(H,18,19,20)
InChIKeyKCTCKELQPVAZNQ-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.57
Rot. Bonds9

About 3-hydroxy-2-nonanoylbenzenesulfonic acid

3-hydroxy-2-nonanoylbenzenesulfonic acid (PubChem CID 140985001) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 3-hydroxy-2-nonanoylbenzenesulfonic acid.

Molecular Properties

Compound Name3-hydroxy-2-nonanoylbenzenesulfonic acid
PubChem CID140985001
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name3-hydroxy-2-nonanoylbenzenesulfonic acid
SMILESCCCCCCCCC(=O)c1c(O)cccc1S(=O)(=O)O
InChIInChI=1S/C15H22O5S/c1-2-3-4-5-6-7-9-12(16)15-13(17)10-8-11-14(15)21(18,19)20/h8,10-11,17H,2-7,9H2,1H3,(H,18,19,20)
InChIKeyKCTCKELQPVAZNQ-UHFFFAOYSA-N
XLogP3.57
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.57
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

2-hydroxy-3-nonanoylbenzenesulfonic acid
CID 54105726
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
2-iodosyl-3-octadecanoylbenzenesulfonic acid
CID 23357270
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(2,6-difluorophenyl)octan-1-one
CID 79522078
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663
1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one
CID 91727329
2-butyl-3-hydroxybenzenesulfonic acid
CID 45254674
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-nonanoylbenzenesulfonic acid?
The IUPAC name of 3-hydroxy-2-nonanoylbenzenesulfonic acid (CID 140985001) is 3-hydroxy-2-nonanoylbenzenesulfonic acid.
What is the SMILES notation for 3-hydroxy-2-nonanoylbenzenesulfonic acid?
The canonical SMILES for 3-hydroxy-2-nonanoylbenzenesulfonic acid is CCCCCCCCC(=O)c1c(O)cccc1S(=O)(=O)O.
What is the InChIKey of 3-hydroxy-2-nonanoylbenzenesulfonic acid?
The InChIKey is KCTCKELQPVAZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-2-3-4-5-6-7-9-12(16)15-13(17)10-8-11-14(15)21(18,19)20/h8,10-11,17H,2-7,9H2,1H3,(H,18,19,20).
What are the key properties of 3-hydroxy-2-nonanoylbenzenesulfonic acid?
3-hydroxy-2-nonanoylbenzenesulfonic acid has a molecular weight of 314.40 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-nonanoylbenzenesulfonic acid is sourced from PubChem (CID 140985001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).