3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid

C12H10ClNO6S — CID 175255813

IUPAC3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid
SMILESO=[N+]([O-])C1(S(=O)(=O)O)C=C(Cl)C=C(c2ccccc2)C1O
InChIInChI=1S/C12H10ClNO6S/c13-9-6-10(8-4-2-1-3-5-8)11(15)12(7-9,14(16)17)21(18,19)20/h1-7,11,15H,(H,18,19,20)
InChIKeyUQNDNWOYHRAPEU-UHFFFAOYSA-N
MW331.73 g/mol
LogP1.43
Rot. Bonds3

About 3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid

3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 175255813) has the molecular formula C12H10ClNO6S and a molecular weight of 331.73 g/mol. Its IUPAC name is 3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID175255813
Molecular FormulaC12H10ClNO6S
Molecular Weight331.73 g/mol
Exact Mass330.99
IUPAC Name3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid
SMILESO=[N+]([O-])C1(S(=O)(=O)O)C=C(Cl)C=C(c2ccccc2)C1O
InChIInChI=1S/C12H10ClNO6S/c13-9-6-10(8-4-2-1-3-5-8)11(15)12(7-9,14(16)17)21(18,19)20/h1-7,11,15H,(H,18,19,20)
InChIKeyUQNDNWOYHRAPEU-UHFFFAOYSA-N
XLogP1.43
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid (CID 175255813) is 3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid is O=[N+]([O-])C1(S(=O)(=O)O)C=C(Cl)C=C(c2ccccc2)C1O.
What is the InChIKey of 3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is UQNDNWOYHRAPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO6S/c13-9-6-10(8-4-2-1-3-5-8)11(15)12(7-9,14(16)17)21(18,19)20/h1-7,11,15H,(H,18,19,20).
What are the key properties of 3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid?
3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 331.73 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-hydroxy-1-nitro-5-phenylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 175255813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).