7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid

C12H13NO9S3 — CID 14670624

IUPAC7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid
SMILESNc1ccc2cc(S(=O)(=O)CCOS(=O)(=O)O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C12H13NO9S3/c13-9-2-1-8-5-10(7-12(11(8)6-9)24(16,17)18)23(14,15)4-3-22-25(19,20)21/h1-2,5-7H,3-4,13H2,(H,16,17,18)(H,19,20,21)
InChIKeyDWMQTTUISPICHB-UHFFFAOYSA-N
MW411.44 g/mol
LogP0.26
Rot. Bonds6

About 7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid

7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid (PubChem CID 14670624) has the molecular formula C12H13NO9S3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid
PubChem CID14670624
Molecular FormulaC12H13NO9S3
Molecular Weight411.44 g/mol
Exact Mass410.98
IUPAC Name7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid
SMILESNc1ccc2cc(S(=O)(=O)CCOS(=O)(=O)O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C12H13NO9S3/c13-9-2-1-8-5-10(7-12(11(8)6-9)24(16,17)18)23(14,15)4-3-22-25(19,20)21/h1-2,5-7H,3-4,13H2,(H,16,17,18)(H,19,20,21)
InChIKeyDWMQTTUISPICHB-UHFFFAOYSA-N
XLogP0.26
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid
CID 19914129
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate
CID 14273541
2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366361
7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 19868161
copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate
CID 170845023
2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate
CID 88758775
2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate
CID 70631710
2-[[2,6-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366322
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline
CID 147476168

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid?
The IUPAC name of 7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid (CID 14670624) is 7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid is Nc1ccc2cc(S(=O)(=O)CCOS(=O)(=O)O)cc(S(=O)(=O)O)c2c1.
What is the InChIKey of 7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid?
The InChIKey is DWMQTTUISPICHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO9S3/c13-9-2-1-8-5-10(7-12(11(8)6-9)24(16,17)18)23(14,15)4-3-22-25(19,20)21/h1-2,5-7H,3-4,13H2,(H,16,17,18)(H,19,20,21).
What are the key properties of 7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid?
7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid has a molecular weight of 411.44 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 14670624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).