6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C18H17N3O10S3 — CID 135755784

IUPAC6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESNc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1
InChIInChI=1S/C18H17N3O10S3/c19-15-5-4-11-8-14(33(25,26)27)10-16(22)17(11)18(15)21-20-12-2-1-3-13(9-12)32(23,24)7-6-31-34(28,29)30/h1-5,8-10,22H,6-7,19H2,(H,25,26,27)(H,28,29,30)/b21-20+
InChIKeyAAWXIIILCYFQHH-QZQOTICOSA-N
MW531.55 g/mol
LogP2.38
Rot. Bonds8

About 6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135755784) has the molecular formula C18H17N3O10S3 and a molecular weight of 531.55 g/mol. Its IUPAC name is 6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID135755784
Molecular FormulaC18H17N3O10S3
Molecular Weight531.55 g/mol
Exact Mass531.01
IUPAC Name6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESNc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1
InChIInChI=1S/C18H17N3O10S3/c19-15-5-4-11-8-14(33(25,26)27)10-16(22)17(11)18(15)21-20-12-2-1-3-13(9-12)32(23,24)7-6-31-34(28,29)30/h1-5,8-10,22H,6-7,19H2,(H,25,26,27)(H,28,29,30)/b21-20+
InChIKeyAAWXIIILCYFQHH-QZQOTICOSA-N
XLogP2.38
TPSA223.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 170853974
CID 170853974
5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 3034865
4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137274565
6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136988070
8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136600445
6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137194224
5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917521
3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
CID 155608084
4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165340812
diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136786560
5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135977878
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137129777

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 135755784) is 6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1.
What is the InChIKey of 6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is AAWXIIILCYFQHH-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17N3O10S3/c19-15-5-4-11-8-14(33(25,26)27)10-16(22)17(11)18(15)21-20-12-2-1-3-13(9-12)32(23,24)7-6-31-34(28,29)30/h1-5,8-10,22H,6-7,19H2,(H,25,26,27)(H,28,29,30)/b21-20+.
What are the key properties of 6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 531.55 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135755784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).