3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid

C8H11ClN2O5S2 — CID 88817402

IUPAC3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid
SMILESNc1cccc(Cl)c1.O=S(=O)=NCCS(=O)(=O)O
InChIInChI=1S/C6H6ClN.C2H5NO5S2/c7-5-2-1-3-6(8)4-5;4-9(5)3-1-2-10(6,7)8/h1-4H,8H2;1-2H2,(H,6,7,8)
InChIKeyWCNOUDGNMFVOHA-UHFFFAOYSA-N
MW314.77 g/mol
LogP0.86
Rot. Bonds3

About 3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid

3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid (PubChem CID 88817402) has the molecular formula C8H11ClN2O5S2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid.

Molecular Properties

Compound Name3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid
PubChem CID88817402
Molecular FormulaC8H11ClN2O5S2
Molecular Weight314.77 g/mol
Exact Mass313.98
IUPAC Name3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid
SMILESNc1cccc(Cl)c1.O=S(=O)=NCCS(=O)(=O)O
InChIInChI=1S/C6H6ClN.C2H5NO5S2/c7-5-2-1-3-6(8)4-5;4-9(5)3-1-2-10(6,7)8/h1-4H,8H2;1-2H2,(H,6,7,8)
InChIKeyWCNOUDGNMFVOHA-UHFFFAOYSA-N
XLogP0.86
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

aniline;4-(sulfonylamino)butane-1-sulfonic acid
CID 21401113
butanoic acid;3-chloroaniline
CID 174579608
3-chloro-4-[(3-chlorophenyl)methylsulfonyl]aniline
CID 81182717
2-[(3-chlorophenyl)methylamino]ethanesulfonic acid
CID 18439273
2-(4-aminophenyl)-1-(3-chlorophenyl)ethanone
CID 116549576
3-chloroaniline;cyclopropylmethanamine
CID 69484094
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
3-chloroaniline;2-(methylamino)ethanol
CID 69482377
2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol
CID 159105247
3-(hydroxysulfonothioyloxymethyl)aniline
CID 154085420
3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid
CID 59946240

Frequently Asked Questions

What is the IUPAC name of 3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid?
The IUPAC name of 3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid (CID 88817402) is 3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid.
What is the SMILES notation for 3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid?
The canonical SMILES for 3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid is Nc1cccc(Cl)c1.O=S(=O)=NCCS(=O)(=O)O.
What is the InChIKey of 3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid?
The InChIKey is WCNOUDGNMFVOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN.C2H5NO5S2/c7-5-2-1-3-6(8)4-5;4-9(5)3-1-2-10(6,7)8/h1-4H,8H2;1-2H2,(H,6,7,8).
What are the key properties of 3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid?
3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid has a molecular weight of 314.77 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid is sourced from PubChem (CID 88817402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).