2-methoxy-5-(sulfinoamino)benzenesulfinic acid

C7H9NO5S2 — CID 152789365

IUPAC2-methoxy-5-(sulfinoamino)benzenesulfinic acid
SMILESCOc1ccc(NS(=O)O)cc1S(=O)O
InChIInChI=1S/C7H9NO5S2/c1-13-6-3-2-5(8-15(11)12)4-7(6)14(9)10/h2-4,8H,1H3,(H,9,10)(H,11,12)
InChIKeyCCJHRPNDWMVDPO-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.82
Rot. Bonds4

About 2-methoxy-5-(sulfinoamino)benzenesulfinic acid

2-methoxy-5-(sulfinoamino)benzenesulfinic acid (PubChem CID 152789365) has the molecular formula C7H9NO5S2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-methoxy-5-(sulfinoamino)benzenesulfinic acid.

Molecular Properties

Compound Name2-methoxy-5-(sulfinoamino)benzenesulfinic acid
PubChem CID152789365
Molecular FormulaC7H9NO5S2
Molecular Weight251.28 g/mol
Exact Mass250.99
IUPAC Name2-methoxy-5-(sulfinoamino)benzenesulfinic acid
SMILESCOc1ccc(NS(=O)O)cc1S(=O)O
InChIInChI=1S/C7H9NO5S2/c1-13-6-3-2-5(8-15(11)12)4-7(6)14(9)10/h2-4,8H,1H3,(H,9,10)(H,11,12)
InChIKeyCCJHRPNDWMVDPO-UHFFFAOYSA-N
XLogP0.82
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-acetamido-2-methoxybenzenesulfinic acid
CID 23466770
2-methoxy-5-methoxycarbonylbenzenesulfinic acid
CID 118966054
1-methyl-4-(sulfinoamino)benzene
CID 19072501
2-hydroxy-1-(hydroxymethyl)-3-methoxy-5-(sulfinoamino)benzene
CID 71162876
4-fluoro-2-methoxybenzenesulfinic acid
CID 129211704
N-[3-(4-bromophenyl)sulfinamoyl-4-methoxyphenyl]formamide
CID 156859682
1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene
CID 153265603
1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene
CID 22020329
4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene
CID 165396744
4-methoxy-3-methoxycarbonylbenzenesulfinic acid
CID 165455471
sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120
2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
CID 58129653

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(sulfinoamino)benzenesulfinic acid?
The IUPAC name of 2-methoxy-5-(sulfinoamino)benzenesulfinic acid (CID 152789365) is 2-methoxy-5-(sulfinoamino)benzenesulfinic acid.
What is the SMILES notation for 2-methoxy-5-(sulfinoamino)benzenesulfinic acid?
The canonical SMILES for 2-methoxy-5-(sulfinoamino)benzenesulfinic acid is COc1ccc(NS(=O)O)cc1S(=O)O.
What is the InChIKey of 2-methoxy-5-(sulfinoamino)benzenesulfinic acid?
The InChIKey is CCJHRPNDWMVDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S2/c1-13-6-3-2-5(8-15(11)12)4-7(6)14(9)10/h2-4,8H,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-methoxy-5-(sulfinoamino)benzenesulfinic acid?
2-methoxy-5-(sulfinoamino)benzenesulfinic acid has a molecular weight of 251.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(sulfinoamino)benzenesulfinic acid is sourced from PubChem (CID 152789365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).