5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid

C9H8ClNO5S — CID 88709732

IUPAC5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid
SMILESC=CCc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C9H8ClNO5S/c1-2-3-6-4-8(11(12)13)9(5-7(6)10)17(14,15)16/h2,4-5H,1,3H2,(H,14,15,16)
InChIKeyCIADUIHBPOGAES-UHFFFAOYSA-N
MW277.69 g/mol
LogP2.22
Rot. Bonds4

About 5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid

5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid (PubChem CID 88709732) has the molecular formula C9H8ClNO5S and a molecular weight of 277.69 g/mol. Its IUPAC name is 5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid
PubChem CID88709732
Molecular FormulaC9H8ClNO5S
Molecular Weight277.69 g/mol
Exact Mass276.98
IUPAC Name5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid
SMILESC=CCc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C9H8ClNO5S/c1-2-3-6-4-8(11(12)13)9(5-7(6)10)17(14,15)16/h2,4-5H,1,3H2,(H,14,15,16)
InChIKeyCIADUIHBPOGAES-UHFFFAOYSA-N
XLogP2.22
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-hexyl-2-nitrobenzenesulfonic acid
CID 21388737
(4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate
CID 90460096
2,3-dimethyl-4-nitro-6-prop-2-enylphenol
CID 10488526
5-chloro-2,3,4-trinitrobenzenesulfonic acid
CID 87282306
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
N-(4-chloro-3-nitrophenyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 19237257
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid
CID 175179213
(E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid
CID 88751287

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid?
The IUPAC name of 5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid (CID 88709732) is 5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid?
The canonical SMILES for 5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid is C=CCc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid?
The InChIKey is CIADUIHBPOGAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5S/c1-2-3-6-4-8(11(12)13)9(5-7(6)10)17(14,15)16/h2,4-5H,1,3H2,(H,14,15,16).
What are the key properties of 5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid?
5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid has a molecular weight of 277.69 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid is sourced from PubChem (CID 88709732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).