(3-methoxycarbonylbenzoyl)oxymethanesulfinate

C10H9O6S- — CID 174281999

IUPAC(3-methoxycarbonylbenzoyl)oxymethanesulfinate
SMILESCOC(=O)c1cccc(C(=O)OCS(=O)[O-])c1
InChIInChI=1S/C10H10O6S/c1-15-9(11)7-3-2-4-8(5-7)10(12)16-6-17(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1
InChIKeyAYSYXFDWIBFTPT-UHFFFAOYSA-M
MW257.24 g/mol
LogP0.47
Rot. Bonds4

About (3-methoxycarbonylbenzoyl)oxymethanesulfinate

(3-methoxycarbonylbenzoyl)oxymethanesulfinate (PubChem CID 174281999) has the molecular formula C10H9O6S- and a molecular weight of 257.24 g/mol. Its IUPAC name is (3-methoxycarbonylbenzoyl)oxymethanesulfinate.

Molecular Properties

Compound Name(3-methoxycarbonylbenzoyl)oxymethanesulfinate
PubChem CID174281999
Molecular FormulaC10H9O6S-
Molecular Weight257.24 g/mol
Exact Mass257.01
IUPAC Name(3-methoxycarbonylbenzoyl)oxymethanesulfinate
SMILESCOC(=O)c1cccc(C(=O)OCS(=O)[O-])c1
InChIInChI=1S/C10H10O6S/c1-15-9(11)7-3-2-4-8(5-7)10(12)16-6-17(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1
InChIKeyAYSYXFDWIBFTPT-UHFFFAOYSA-M
XLogP0.47
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
methyl 3-acetylbenzoate
CID 15094405
methyl 3-(3-bromopropanoyl)benzoate
CID 90976878
3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 174856896
[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium
CID 6347246
diethyl benzene-1,3-dicarboxylate
CID 12491
methyl 3-methoxycarbothioylbenzoate
CID 141161922
methyl 3-chlorosulfinylbenzoate
CID 130946697

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylbenzoyl)oxymethanesulfinate?
The IUPAC name of (3-methoxycarbonylbenzoyl)oxymethanesulfinate (CID 174281999) is (3-methoxycarbonylbenzoyl)oxymethanesulfinate.
What is the SMILES notation for (3-methoxycarbonylbenzoyl)oxymethanesulfinate?
The canonical SMILES for (3-methoxycarbonylbenzoyl)oxymethanesulfinate is COC(=O)c1cccc(C(=O)OCS(=O)[O-])c1.
What is the InChIKey of (3-methoxycarbonylbenzoyl)oxymethanesulfinate?
The InChIKey is AYSYXFDWIBFTPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O6S/c1-15-9(11)7-3-2-4-8(5-7)10(12)16-6-17(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1.
What are the key properties of (3-methoxycarbonylbenzoyl)oxymethanesulfinate?
(3-methoxycarbonylbenzoyl)oxymethanesulfinate has a molecular weight of 257.24 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylbenzoyl)oxymethanesulfinate is sourced from PubChem (CID 174281999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).