3-propanoylbenzenesulfonic acid

C9H10O4S — CID 148597255

IUPAC3-propanoylbenzenesulfonic acid
SMILESCCC(=O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C9H10O4S/c1-2-9(10)7-4-3-5-8(6-7)14(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)
InChIKeyOIKKVNLJTBMDPO-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.53
Rot. Bonds3

About 3-propanoylbenzenesulfonic acid

3-propanoylbenzenesulfonic acid (PubChem CID 148597255) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 3-propanoylbenzenesulfonic acid.

Molecular Properties

Compound Name3-propanoylbenzenesulfonic acid
PubChem CID148597255
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name3-propanoylbenzenesulfonic acid
SMILESCCC(=O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C9H10O4S/c1-2-9(10)7-4-3-5-8(6-7)14(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)
InChIKeyOIKKVNLJTBMDPO-UHFFFAOYSA-N
XLogP1.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-hydroxyethylsulfonyl)phenyl]propan-1-one
CID 66838699
CID 87378552
CID 87378552
3-acetylbenzenesulfonic acid;hydrochloride
CID 174615071
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
4-propanoylbenzenesulfonic acid
CID 151190628
sodium;3-acetylbenzenesulfonic acid;hydride
CID 173448787
1-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 61253737
potassium;hydride;3-sulfobenzoic acid
CID 172995739
sodium;hydride;3-sulfobenzoic acid
CID 172995778
4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 39447843
N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide
CID 107857568
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412

Frequently Asked Questions

What is the IUPAC name of 3-propanoylbenzenesulfonic acid?
The IUPAC name of 3-propanoylbenzenesulfonic acid (CID 148597255) is 3-propanoylbenzenesulfonic acid.
What is the SMILES notation for 3-propanoylbenzenesulfonic acid?
The canonical SMILES for 3-propanoylbenzenesulfonic acid is CCC(=O)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-propanoylbenzenesulfonic acid?
The InChIKey is OIKKVNLJTBMDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-2-9(10)7-4-3-5-8(6-7)14(11,12)13/h3-6H,2H2,1H3,(H,11,12,13).
What are the key properties of 3-propanoylbenzenesulfonic acid?
3-propanoylbenzenesulfonic acid has a molecular weight of 214.24 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoylbenzenesulfonic acid is sourced from PubChem (CID 148597255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).