1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene

C8H11NO8S3 — CID 90023014

IUPAC1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene
SMILESO=S(O)Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C8H11NO8S3/c10-18(11)9-7-1-3-8(4-2-7)19(12,13)6-5-17-20(14,15)16/h1-4,9H,5-6H2,(H,10,11)(H,14,15,16)
InChIKeyUKVHLEDHJGOUKJ-UHFFFAOYSA-N
MW345.38 g/mol
LogP-0.17
Rot. Bonds7

About 1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene

1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene (PubChem CID 90023014) has the molecular formula C8H11NO8S3 and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene
PubChem CID90023014
Molecular FormulaC8H11NO8S3
Molecular Weight345.38 g/mol
Exact Mass344.96
IUPAC Name1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene
SMILESO=S(O)Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C8H11NO8S3/c10-18(11)9-7-1-3-8(4-2-7)19(12,13)6-5-17-20(14,15)16/h1-4,9H,5-6H2,(H,10,11)(H,14,15,16)
InChIKeyUKVHLEDHJGOUKJ-UHFFFAOYSA-N
XLogP-0.17
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate
CID 54164384
2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate
CID 165363230
tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride
CID 174568998
2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate
CID 2734263
1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene
CID 132582554
2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 155077928
2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
CID 165340135
4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline
CID 147476168
2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate
CID 89361531
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835

Frequently Asked Questions

What is the IUPAC name of 1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene?
The IUPAC name of 1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene (CID 90023014) is 1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene.
What is the SMILES notation for 1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene?
The canonical SMILES for 1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene is O=S(O)Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.
What is the InChIKey of 1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene?
The InChIKey is UKVHLEDHJGOUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO8S3/c10-18(11)9-7-1-3-8(4-2-7)19(12,13)6-5-17-20(14,15)16/h1-4,9H,5-6H2,(H,10,11)(H,14,15,16).
What are the key properties of 1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene?
1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene has a molecular weight of 345.38 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene is sourced from PubChem (CID 90023014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).