2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid

C8H11NO9S3 — CID 10915390

IUPAC2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C8H11NO9S3/c9-7-2-1-6(5-8(7)20(12,13)14)19(10,11)4-3-18-21(15,16)17/h1-2,5H,3-4,9H2,(H,12,13,14)(H,15,16,17)
InChIKeyUQEAQYXIDTYYNI-UHFFFAOYSA-N
MW361.38 g/mol
LogP-0.89
Rot. Bonds6

About 2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid

2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (PubChem CID 10915390) has the molecular formula C8H11NO9S3 and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
PubChem CID10915390
Molecular FormulaC8H11NO9S3
Molecular Weight361.38 g/mol
Exact Mass360.96
IUPAC Name2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C8H11NO9S3/c9-7-2-1-6(5-8(7)20(12,13)14)19(10,11)4-3-18-21(15,16)17/h1-2,5H,3-4,9H2,(H,12,13,14)(H,15,16,17)
InChIKeyUQEAQYXIDTYYNI-UHFFFAOYSA-N
XLogP-0.89
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 5-0.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
The IUPAC name of 2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (CID 10915390) is 2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.
What is the SMILES notation for 2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
The canonical SMILES for 2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
The InChIKey is UQEAQYXIDTYYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO9S3/c9-7-2-1-6(5-8(7)20(12,13)14)19(10,11)4-3-18-21(15,16)17/h1-2,5H,3-4,9H2,(H,12,13,14)(H,15,16,17).
What are the key properties of 2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid has a molecular weight of 361.38 g/mol, XLogP of -0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is sourced from PubChem (CID 10915390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).