3-nitro-4-propanoyloxybenzenesulfonic acid

C9H9NO7S — CID 170621408

IUPAC3-nitro-4-propanoyloxybenzenesulfonic acid
SMILESCCC(=O)Oc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO7S/c1-2-9(11)17-8-4-3-6(18(14,15)16)5-7(8)10(12)13/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyFPSHUQPNSCPMMM-UHFFFAOYSA-N
MW275.24 g/mol
LogP1.16
Rot. Bonds4

About 3-nitro-4-propanoyloxybenzenesulfonic acid

3-nitro-4-propanoyloxybenzenesulfonic acid (PubChem CID 170621408) has the molecular formula C9H9NO7S and a molecular weight of 275.24 g/mol. Its IUPAC name is 3-nitro-4-propanoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name3-nitro-4-propanoyloxybenzenesulfonic acid
PubChem CID170621408
Molecular FormulaC9H9NO7S
Molecular Weight275.24 g/mol
Exact Mass275.01
IUPAC Name3-nitro-4-propanoyloxybenzenesulfonic acid
SMILESCCC(=O)Oc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO7S/c1-2-9(11)17-8-4-3-6(18(14,15)16)5-7(8)10(12)13/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyFPSHUQPNSCPMMM-UHFFFAOYSA-N
XLogP1.16
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
3,4-dinitrobenzenesulfonic acid
CID 21271067
(2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 158982491
4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid
CID 122421982
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
(2,4-dinitrophenyl) pentanoate
CID 71404931
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
(3-fluoro-2,6-dinitrophenyl) propanoate
CID 174727561

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-propanoyloxybenzenesulfonic acid?
The IUPAC name of 3-nitro-4-propanoyloxybenzenesulfonic acid (CID 170621408) is 3-nitro-4-propanoyloxybenzenesulfonic acid.
What is the SMILES notation for 3-nitro-4-propanoyloxybenzenesulfonic acid?
The canonical SMILES for 3-nitro-4-propanoyloxybenzenesulfonic acid is CCC(=O)Oc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-propanoyloxybenzenesulfonic acid?
The InChIKey is FPSHUQPNSCPMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO7S/c1-2-9(11)17-8-4-3-6(18(14,15)16)5-7(8)10(12)13/h3-5H,2H2,1H3,(H,14,15,16).
What are the key properties of 3-nitro-4-propanoyloxybenzenesulfonic acid?
3-nitro-4-propanoyloxybenzenesulfonic acid has a molecular weight of 275.24 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-propanoyloxybenzenesulfonic acid is sourced from PubChem (CID 170621408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).