4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

C20H22N4O12S3 — CID 98048628

About 4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (PubChem CID 98048628) has the molecular formula C20H22N4O12S3 and a molecular weight of 606.61 g/mol. Its IUPAC name is 4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
• PubChem CID: 98048628
• Molecular Formula: C20H22N4O12S3
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.04
• IUPAC Name: 4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
• SMILES: COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(OC)cc1/N=N/[C@@H]1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C
• InChI: InChI=1S/C20H22N4O12S3/c1-12-19(20(25)24(23-12)13-4-6-14(7-5-13)38(28,29)30)22-21-15-10-17(35-3)18(11-16(15)34-2)37(26,27)9-8-36-39(31,32)33/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33)/b22-21+/t19-/m0/s1
• InChIKey: DXCCMFSEQJYYIA-XJUMHSELSA-N
• XLogP: 1.42
• TPSA: 227.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?

The IUPAC name of 4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (CID 98048628) is 4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?

The canonical SMILES for 4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(OC)cc1/N=N/[C@@H]1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C.

What is the InChIKey of 4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?

The InChIKey is DXCCMFSEQJYYIA-XJUMHSELSA-N. The full InChI is InChI=1S/C20H22N4O12S3/c1-12-19(20(25)24(23-12)13-4-6-14(7-5-13)38(28,29)30)22-21-15-10-17(35-3)18(11-16(15)34-2)37(26,27)9-8-36-39(31,32)33/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33)/b22-21+/t19-/m0/s1.

What are the key properties of 4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?

4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 606.61 g/mol, XLogP of 1.42, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 98048628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).