4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide)

C27H34N6O25S8 — CID 160725083

IUPAC4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide)
SMILESCS(=O)(=O)c1ccc(N)cc1.Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O.Nc1ccc(S(N)(=O)=O)cc1.Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C8H11NO6S2.C7H9NO2S.C6H6N2O6S.C6H8N2O2S.3O3S/c9-7-2-1-3-8(6-7)16(10,11)5-4-15-17(12,13)14;1-11(9,10)7-4-2-6(8)3-5-7;7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11;7-5-1-3-6(4-2-5)11(8,9)10;3*1-4(2)3/h1-3,6H,4-5,9H2,(H,12,13,14);2-5H,8H2,1H3;1-2,9H,7H2,(H,12,13,14);1-4H,7H2,(H2,8,9,10);;;
InChIKeyRTPHOCWOAWYBMQ-UHFFFAOYSA-N
MW1099.12 g/mol
LogP-2.43
Rot. Bonds9

About 4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide)

4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide) (PubChem CID 160725083) has the molecular formula C27H34N6O25S8 and a molecular weight of 1099.12 g/mol. Its IUPAC name is 4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide).

Molecular Properties

Compound Name4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide)
PubChem CID160725083
Molecular FormulaC27H34N6O25S8
Molecular Weight1099.12 g/mol
Exact Mass1097.93
IUPAC Name4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide)
SMILESCS(=O)(=O)c1ccc(N)cc1.Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O.Nc1ccc(S(N)(=O)=O)cc1.Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C8H11NO6S2.C7H9NO2S.C6H6N2O6S.C6H8N2O2S.3O3S/c9-7-2-1-3-8(6-7)16(10,11)5-4-15-17(12,13)14;1-11(9,10)7-4-2-6(8)3-5-7;7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11;7-5-1-3-6(4-2-5)11(8,9)10;3*1-4(2)3/h1-3,6H,4-5,9H2,(H,12,13,14);2-5H,8H2,1H3;1-2,9H,7H2,(H,12,13,14);1-4H,7H2,(H2,8,9,10);;;
InChIKeyRTPHOCWOAWYBMQ-UHFFFAOYSA-N
XLogP-2.43
TPSA567.49 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.12
LogP ≤ 5-2.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide) with MolForge

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Related Compounds

4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135748491
3-(3-methylsulfonylpropylsulfonyl)aniline
CID 81181376
7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 14670624
3-(2-ethylsulfonylethylsulfonyl)aniline
CID 81180203
3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165340812
3-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 175686611
2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate
CID 14273541
6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135755784
3-[2-(4-nitrophenyl)ethylsulfonyl]aniline
CID 81174608
3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 54042342
sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline
CID 170851870

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide)?
The IUPAC name of 4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide) (CID 160725083) is 4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide).
What is the SMILES notation for 4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide)?
The canonical SMILES for 4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide) is CS(=O)(=O)c1ccc(N)cc1.Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O.Nc1ccc(S(N)(=O)=O)cc1.Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide)?
The InChIKey is RTPHOCWOAWYBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6S2.C7H9NO2S.C6H6N2O6S.C6H8N2O2S.3O3S/c9-7-2-1-3-8(6-7)16(10,11)5-4-15-17(12,13)14;1-11(9,10)7-4-2-6(8)3-5-7;7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11;7-5-1-3-6(4-2-5)11(8,9)10;3*1-4(2)3/h1-3,6H,4-5,9H2,(H,12,13,14);2-5H,8H2,1H3;1-2,9H,7H2,(H,12,13,14);1-4H,7H2,(H2,8,9,10);;;.
What are the key properties of 4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide)?
4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide) has a molecular weight of 1099.12 g/mol, XLogP of -2.43, 9 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonamide;3-amino-4-hydroxy-5-nitrobenzenesulfonic acid;2-(3-aminophenyl)sulfonylethyl hydrogen sulfate;4-methylsulfonylaniline;tris(sulfur trioxide) is sourced from PubChem (CID 160725083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).