4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid

C12H10ClNO8S2 — CID 88780648

IUPAC4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H5ClO3S.C6H5NO5S/c7-5-1-3-6(4-2-5)11(8,9)10;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9,10);1-4H,(H,10,11,12)
InChIKeyQSALHVHQDDMYDZ-UHFFFAOYSA-N
MW395.80 g/mol
LogP2.43
Rot. Bonds3

About 4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid

4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid (PubChem CID 88780648) has the molecular formula C12H10ClNO8S2 and a molecular weight of 395.80 g/mol. Its IUPAC name is 4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
PubChem CID88780648
Molecular FormulaC12H10ClNO8S2
Molecular Weight395.80 g/mol
Exact Mass394.95
IUPAC Name4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H5ClO3S.C6H5NO5S/c7-5-1-3-6(4-2-5)11(8,9)10;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9,10);1-4H,(H,10,11,12)
InChIKeyQSALHVHQDDMYDZ-UHFFFAOYSA-N
XLogP2.43
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 52.43
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-nitrobenzenesulfonic acid
CID 7387
azane;3-nitrobenzenesulfonic acid
CID 158094440
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride
CID 22643857
(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid
CID 88641735
benzene;4-chlorobenzenesulfonic acid
CID 159988924
N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid)
CID 88789240
silver 3-nitrobenzenesulfonate
CID 139842266
4-nitrobenzenesulfonic acid
CID 160847002
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
CID 154259440
cadmium;4-chlorobenzenesulfonic acid
CID 54603804

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid?
The IUPAC name of 4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid (CID 88780648) is 4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid is O=S(=O)(O)c1ccc(Cl)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid?
The InChIKey is QSALHVHQDDMYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO3S.C6H5NO5S/c7-5-1-3-6(4-2-5)11(8,9)10;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9,10);1-4H,(H,10,11,12).
What are the key properties of 4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid?
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid has a molecular weight of 395.80 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid is sourced from PubChem (CID 88780648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).