2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid

C21H16N2O11S3 — CID 87853830

IUPAC2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid
SMILESN#Cc1cccc(S(=O)(=O)O)c1.N#Cc1ccccc1S(=O)(=O)O.O=C(O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C7H5NO3S.C7H6O5S/c8-5-6-2-1-3-7(4-6)12(9,10)11;8-5-6-3-1-2-4-7(6)12(9,10)11;8-7(9)5-1-3-6(4-2-5)13(10,11)12/h2*1-4H,(H,9,10,11);1-4H,(H,8,9)(H,10,11,12)
InChIKeyNREHFMJKOKEFAG-UHFFFAOYSA-N
MW568.56 g/mol
LogP2.24
Rot. Bonds4

About 2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid

2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid (PubChem CID 87853830) has the molecular formula C21H16N2O11S3 and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid.

Molecular Properties

Compound Name2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid
PubChem CID87853830
Molecular FormulaC21H16N2O11S3
Molecular Weight568.56 g/mol
Exact Mass567.99
IUPAC Name2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid
SMILESN#Cc1cccc(S(=O)(=O)O)c1.N#Cc1ccccc1S(=O)(=O)O.O=C(O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C7H5NO3S.C7H6O5S/c8-5-6-2-1-3-7(4-6)12(9,10)11;8-5-6-3-1-2-4-7(6)12(9,10)11;8-7(9)5-1-3-6(4-2-5)13(10,11)12/h2*1-4H,(H,9,10,11);1-4H,(H,8,9)(H,10,11,12)
InChIKeyNREHFMJKOKEFAG-UHFFFAOYSA-N
XLogP2.24
TPSA247.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid?
The IUPAC name of 2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid (CID 87853830) is 2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid.
What is the SMILES notation for 2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid?
The canonical SMILES for 2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid is N#Cc1cccc(S(=O)(=O)O)c1.N#Cc1ccccc1S(=O)(=O)O.O=C(O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid?
The InChIKey is NREHFMJKOKEFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5NO3S.C7H6O5S/c8-5-6-2-1-3-7(4-6)12(9,10)11;8-5-6-3-1-2-4-7(6)12(9,10)11;8-7(9)5-1-3-6(4-2-5)13(10,11)12/h2*1-4H,(H,9,10,11);1-4H,(H,8,9)(H,10,11,12).
What are the key properties of 2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid?
2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid has a molecular weight of 568.56 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid is sourced from PubChem (CID 87853830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).