2-hydroxy-3-nonanoylbenzenesulfonic acid

C15H22O5S — CID 54105726

IUPAC2-hydroxy-3-nonanoylbenzenesulfonic acid
SMILESCCCCCCCCC(=O)c1cccc(S(=O)(=O)O)c1O
InChIInChI=1S/C15H22O5S/c1-2-3-4-5-6-7-10-13(16)12-9-8-11-14(15(12)17)21(18,19)20/h8-9,11,17H,2-7,10H2,1H3,(H,18,19,20)
InChIKeyNDQAGSJPMHCCSJ-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.57
Rot. Bonds9

About 2-hydroxy-3-nonanoylbenzenesulfonic acid

2-hydroxy-3-nonanoylbenzenesulfonic acid (PubChem CID 54105726) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-hydroxy-3-nonanoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-nonanoylbenzenesulfonic acid
PubChem CID54105726
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name2-hydroxy-3-nonanoylbenzenesulfonic acid
SMILESCCCCCCCCC(=O)c1cccc(S(=O)(=O)O)c1O
InChIInChI=1S/C15H22O5S/c1-2-3-4-5-6-7-10-13(16)12-9-8-11-14(15(12)17)21(18,19)20/h8-9,11,17H,2-7,10H2,1H3,(H,18,19,20)
InChIKeyNDQAGSJPMHCCSJ-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

1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
2-iodosyl-3-octadecanoylbenzenesulfonic acid
CID 23357270
3-hydroxy-2-nonanoylbenzenesulfonic acid
CID 140985001
3-decanoyl-2-hydroxybenzoic acid
CID 54281458
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
1-naphthalen-1-yldodecan-1-one
CID 3424169
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate)
CID 174840705
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-chlorophenyl)dodecan-1-one
CID 114963350

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-nonanoylbenzenesulfonic acid?
The IUPAC name of 2-hydroxy-3-nonanoylbenzenesulfonic acid (CID 54105726) is 2-hydroxy-3-nonanoylbenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-3-nonanoylbenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-3-nonanoylbenzenesulfonic acid is CCCCCCCCC(=O)c1cccc(S(=O)(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-nonanoylbenzenesulfonic acid?
The InChIKey is NDQAGSJPMHCCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-2-3-4-5-6-7-10-13(16)12-9-8-11-14(15(12)17)21(18,19)20/h8-9,11,17H,2-7,10H2,1H3,(H,18,19,20).
What are the key properties of 2-hydroxy-3-nonanoylbenzenesulfonic acid?
2-hydroxy-3-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 2-hydroxy-3-nonanoylbenzenesulfonic acid is sourced from PubChem (CID 54105726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).