1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene

C10H14NO11S4- — CID 132582554

IUPAC1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene
SMILESO=S([O-])NCCc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C10H15NO11S4/c12-23(13)11-4-3-8-1-2-9(7-10(8)25(16,17)18)24(14,15)6-5-22-26(19,20)21/h1-2,7,11H,3-6H2,(H,12,13)(H,16,17,18)(H,19,20,21)/p-1
InChIKeyDFEGTXLGYSRYBC-UHFFFAOYSA-M
MW452.49 g/mol
LogP-1.55
Rot. Bonds10

About 1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene

1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene (PubChem CID 132582554) has the molecular formula C10H14NO11S4- and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene.

Molecular Properties

Compound Name1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene
PubChem CID132582554
Molecular FormulaC10H14NO11S4-
Molecular Weight452.49 g/mol
Exact Mass451.95
IUPAC Name1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene
SMILESO=S([O-])NCCc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C10H15NO11S4/c12-23(13)11-4-3-8-1-2-9(7-10(8)25(16,17)18)24(14,15)6-5-22-26(19,20)21/h1-2,7,11H,3-6H2,(H,12,13)(H,16,17,18)(H,19,20,21)/p-1
InChIKeyDFEGTXLGYSRYBC-UHFFFAOYSA-M
XLogP-1.55
TPSA204.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid
CID 59089210
2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366361
1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene
CID 90023014
2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate
CID 54164384
2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905
2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate
CID 2734263
7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 14670624
2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 144507823
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
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-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366241

Frequently Asked Questions

What is the IUPAC name of 1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene?
The IUPAC name of 1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene (CID 132582554) is 1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene.
What is the SMILES notation for 1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene?
The canonical SMILES for 1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene is O=S([O-])NCCc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene?
The InChIKey is DFEGTXLGYSRYBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO11S4/c12-23(13)11-4-3-8-1-2-9(7-10(8)25(16,17)18)24(14,15)6-5-22-26(19,20)21/h1-2,7,11H,3-6H2,(H,12,13)(H,16,17,18)(H,19,20,21)/p-1.
What are the key properties of 1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene?
1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene has a molecular weight of 452.49 g/mol, XLogP of -1.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene is sourced from PubChem (CID 132582554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).