4-acetamido-2,5-dimethoxybenzenesulfinic acid

C10H13NO5S — CID 102438502

IUPAC4-acetamido-2,5-dimethoxybenzenesulfinic acid
SMILESCOc1cc(S(=O)O)c(OC)cc1NC(C)=O
InChIInChI=1S/C10H13NO5S/c1-6(12)11-7-4-9(16-3)10(17(13)14)5-8(7)15-2/h4-5H,1-3H3,(H,11,12)(H,13,14)
InChIKeyHUOJPWOTNAPXBZ-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.24
Rot. Bonds4

About 4-acetamido-2,5-dimethoxybenzenesulfinic acid

4-acetamido-2,5-dimethoxybenzenesulfinic acid (PubChem CID 102438502) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 4-acetamido-2,5-dimethoxybenzenesulfinic acid.

Molecular Properties

Compound Name4-acetamido-2,5-dimethoxybenzenesulfinic acid
PubChem CID102438502
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name4-acetamido-2,5-dimethoxybenzenesulfinic acid
SMILESCOc1cc(S(=O)O)c(OC)cc1NC(C)=O
InChIInChI=1S/C10H13NO5S/c1-6(12)11-7-4-9(16-3)10(17(13)14)5-8(7)15-2/h4-5H,1-3H3,(H,11,12)(H,13,14)
InChIKeyHUOJPWOTNAPXBZ-UHFFFAOYSA-N
XLogP1.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
5-acetamido-2-methoxybenzenesulfinic acid
CID 23466770
(2-acetamido-4,5-dimethoxyphenyl) acetate
CID 102408596
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
N-(5-acetyl-4-hydroxy-2-methoxyphenyl)acetamide
CID 121366040
methyl N-(2,4,5-trimethoxyphenyl)carbamate
CID 115190416
4-fluoro-2-methoxybenzenesulfinic acid
CID 129211704
2-methoxy-5-methoxycarbonylbenzenesulfinic acid
CID 118966054
N-(5-bromo-4-chloro-2-methoxyphenyl)acetamide
CID 171363899
3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid
CID 54139904
N-(4-acetamido-2,5-dimethoxyphenyl)-2-iodobenzamide
CID 4112051
N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2,5-dimethoxybenzenesulfinic acid?
The IUPAC name of 4-acetamido-2,5-dimethoxybenzenesulfinic acid (CID 102438502) is 4-acetamido-2,5-dimethoxybenzenesulfinic acid.
What is the SMILES notation for 4-acetamido-2,5-dimethoxybenzenesulfinic acid?
The canonical SMILES for 4-acetamido-2,5-dimethoxybenzenesulfinic acid is COc1cc(S(=O)O)c(OC)cc1NC(C)=O.
What is the InChIKey of 4-acetamido-2,5-dimethoxybenzenesulfinic acid?
The InChIKey is HUOJPWOTNAPXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-6(12)11-7-4-9(16-3)10(17(13)14)5-8(7)15-2/h4-5H,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 4-acetamido-2,5-dimethoxybenzenesulfinic acid?
4-acetamido-2,5-dimethoxybenzenesulfinic acid has a molecular weight of 259.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2,5-dimethoxybenzenesulfinic acid is sourced from PubChem (CID 102438502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).