methyl 3-acetamido-5-hydroxysulfonothioylbenzoate

C10H11NO5S2 — CID 20627110

IUPACmethyl 3-acetamido-5-hydroxysulfonothioylbenzoate
SMILESCOC(=O)c1cc(NC(C)=O)cc(S(=O)(O)=S)c1
InChIInChI=1S/C10H11NO5S2/c1-6(12)11-8-3-7(10(13)16-2)4-9(5-8)18(14,15)17/h3-5H,1-2H3,(H,11,12)(H,14,15,17)
InChIKeyGRVAOSROQPEBAX-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.01
Rot. Bonds3

About methyl 3-acetamido-5-hydroxysulfonothioylbenzoate

methyl 3-acetamido-5-hydroxysulfonothioylbenzoate (PubChem CID 20627110) has the molecular formula C10H11NO5S2 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 3-acetamido-5-hydroxysulfonothioylbenzoate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-hydroxysulfonothioylbenzoate
PubChem CID20627110
Molecular FormulaC10H11NO5S2
Molecular Weight289.33 g/mol
Exact Mass289.01
IUPAC Namemethyl 3-acetamido-5-hydroxysulfonothioylbenzoate
SMILESCOC(=O)c1cc(NC(C)=O)cc(S(=O)(O)=S)c1
InChIInChI=1S/C10H11NO5S2/c1-6(12)11-8-3-7(10(13)16-2)4-9(5-8)18(14,15)17/h3-5H,1-2H3,(H,11,12)(H,14,15,17)
InChIKeyGRVAOSROQPEBAX-UHFFFAOYSA-N
XLogP1.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 20627109
CID 20627109
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate
CID 119814777
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
CID 22988194
dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate
CID 83084846
dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate
CID 56515538
methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119341449
methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate
CID 119814799
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
methyl 4-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 669173
(2-methoxy-2-oxoethyl) 3,5-diacetamidobenzoate
CID 30036322

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-hydroxysulfonothioylbenzoate?
The IUPAC name of methyl 3-acetamido-5-hydroxysulfonothioylbenzoate (CID 20627110) is methyl 3-acetamido-5-hydroxysulfonothioylbenzoate.
What is the SMILES notation for methyl 3-acetamido-5-hydroxysulfonothioylbenzoate?
The canonical SMILES for methyl 3-acetamido-5-hydroxysulfonothioylbenzoate is COC(=O)c1cc(NC(C)=O)cc(S(=O)(O)=S)c1.
What is the InChIKey of methyl 3-acetamido-5-hydroxysulfonothioylbenzoate?
The InChIKey is GRVAOSROQPEBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S2/c1-6(12)11-8-3-7(10(13)16-2)4-9(5-8)18(14,15)17/h3-5H,1-2H3,(H,11,12)(H,14,15,17).
What are the key properties of methyl 3-acetamido-5-hydroxysulfonothioylbenzoate?
methyl 3-acetamido-5-hydroxysulfonothioylbenzoate has a molecular weight of 289.33 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-hydroxysulfonothioylbenzoate is sourced from PubChem (CID 20627110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).