amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid

C7H9NO5S2 — CID 174448906

IUPACamino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid
SMILESCOC(=O)c1cc(C(N)S(=O)(=O)O)cs1
InChIInChI=1S/C7H9NO5S2/c1-13-7(9)5-2-4(3-14-5)6(8)15(10,11)12/h2-3,6H,8H2,1H3,(H,10,11,12)
InChIKeyYLTXWYSTRRTCEO-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.38
Rot. Bonds3

About amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid

amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid (PubChem CID 174448906) has the molecular formula C7H9NO5S2 and a molecular weight of 251.28 g/mol. Its IUPAC name is amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid.

Molecular Properties

Compound Nameamino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid
PubChem CID174448906
Molecular FormulaC7H9NO5S2
Molecular Weight251.28 g/mol
Exact Mass250.99
IUPAC Nameamino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid
SMILESCOC(=O)c1cc(C(N)S(=O)(=O)O)cs1
InChIInChI=1S/C7H9NO5S2/c1-13-7(9)5-2-4(3-14-5)6(8)15(10,11)12/h2-3,6H,8H2,1H3,(H,10,11,12)
InChIKeyYLTXWYSTRRTCEO-UHFFFAOYSA-N
XLogP0.38
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
CID 22305443
argon;methyl 4-bromothiophene-2-carboxylate
CID 146371918
(2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid
CID 66513184
5-methoxycarbonylthiophene-3-diazonium
CID 15533896
methyl 4-(4-aminobutylsulfamoyl)thiophene-2-carboxylate
CID 120583848
ethane;methyl 4-ethylthiophene-2-carboxylate
CID 143588427
5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate
CID 15533895
4-[(1S,2R)-1-amino-2-hydroxypropyl]thiophene-2-carboxylic acid
CID 130700321
methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate
CID 13162960
methyl 4-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 27245285
methyl 4-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961681
methyl 4-(3-chloro-5-hydroxyphenyl)thiophene-2-carboxylate
CID 53221429

Frequently Asked Questions

What is the IUPAC name of amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid?
The IUPAC name of amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid (CID 174448906) is amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid.
What is the SMILES notation for amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid?
The canonical SMILES for amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid is COC(=O)c1cc(C(N)S(=O)(=O)O)cs1.
What is the InChIKey of amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid?
The InChIKey is YLTXWYSTRRTCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S2/c1-13-7(9)5-2-4(3-14-5)6(8)15(10,11)12/h2-3,6H,8H2,1H3,(H,10,11,12).
What are the key properties of amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid?
amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid has a molecular weight of 251.28 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid is sourced from PubChem (CID 174448906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).