methyl 3-amino-4-sulfanylbenzenesulfonate

C7H9NO3S2 — CID 22351666

IUPACmethyl 3-amino-4-sulfanylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(S)c(N)c1
InChIInChI=1S/C7H9NO3S2/c1-11-13(9,10)5-2-3-7(12)6(8)4-5/h2-4,12H,8H2,1H3
InChIKeySYXYKQBUJIDNFM-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.89
Rot. Bonds2

About methyl 3-amino-4-sulfanylbenzenesulfonate

methyl 3-amino-4-sulfanylbenzenesulfonate (PubChem CID 22351666) has the molecular formula C7H9NO3S2 and a molecular weight of 219.29 g/mol. Its IUPAC name is methyl 3-amino-4-sulfanylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 3-amino-4-sulfanylbenzenesulfonate
PubChem CID22351666
Molecular FormulaC7H9NO3S2
Molecular Weight219.29 g/mol
Exact Mass219.00
IUPAC Namemethyl 3-amino-4-sulfanylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(S)c(N)c1
InChIInChI=1S/C7H9NO3S2/c1-11-13(9,10)5-2-3-7(12)6(8)4-5/h2-4,12H,8H2,1H3
InChIKeySYXYKQBUJIDNFM-UHFFFAOYSA-N
XLogP0.89
TPSA69.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Aminobenzenesulfonic acid
CID 6926
2-Aminobenzenesulfonamide
CID 72894
Benzenesulfonamide, 3-amino-
CID 7377
3-Aminobenzenesulfonic acid
CID 8474
2,5-Diaminobenzenesulfonic acid
CID 66617
2-Amino-p-benzenedisulfonic acid
CID 60988
3-Aminobenzene-1-sulfonyl fluoride
CID 67780
2-Aminobenzenesulfonyl fluoride
CID 97630
2-Aminobenzenesulfonate
CID 5460186
Sodium 3-aminobenzenesulphonate
CID 23669135
1,4-Benzenedisulfonic acid, 2-amino-, sodium salt (1:?)
CID 90554
3-Amino-4-sulfanylbenzene-1-sulfonic acid
CID 13700183

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-sulfanylbenzenesulfonate?
The IUPAC name of methyl 3-amino-4-sulfanylbenzenesulfonate (CID 22351666) is methyl 3-amino-4-sulfanylbenzenesulfonate.
What is the SMILES notation for methyl 3-amino-4-sulfanylbenzenesulfonate?
The canonical SMILES for methyl 3-amino-4-sulfanylbenzenesulfonate is COS(=O)(=O)c1ccc(S)c(N)c1.
What is the InChIKey of methyl 3-amino-4-sulfanylbenzenesulfonate?
The InChIKey is SYXYKQBUJIDNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S2/c1-11-13(9,10)5-2-3-7(12)6(8)4-5/h2-4,12H,8H2,1H3.
What are the key properties of methyl 3-amino-4-sulfanylbenzenesulfonate?
methyl 3-amino-4-sulfanylbenzenesulfonate has a molecular weight of 219.29 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-sulfanylbenzenesulfonate is sourced from PubChem (CID 22351666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).