sodium (4-methoxycarbonylphenyl)methanesulfinate

C9H9NaO4S — CID 134928232

IUPACsodium (4-methoxycarbonylphenyl)methanesulfinate
SMILESCOC(=O)c1ccc(CS(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H10O4S.Na/c1-13-9(10)8-4-2-7(3-5-8)6-14(11)12;/h2-5H,6H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyVQCCPJYEKAKUKS-UHFFFAOYSA-M
MW236.22 g/mol
LogP-2.14
Rot. Bonds3

About sodium (4-methoxycarbonylphenyl)methanesulfinate

sodium (4-methoxycarbonylphenyl)methanesulfinate (PubChem CID 134928232) has the molecular formula C9H9NaO4S and a molecular weight of 236.22 g/mol. Its IUPAC name is sodium (4-methoxycarbonylphenyl)methanesulfinate.

Molecular Properties

Compound Namesodium (4-methoxycarbonylphenyl)methanesulfinate
PubChem CID134928232
Molecular FormulaC9H9NaO4S
Molecular Weight236.22 g/mol
Exact Mass236.01
IUPAC Namesodium (4-methoxycarbonylphenyl)methanesulfinate
SMILESCOC(=O)c1ccc(CS(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H10O4S.Na/c1-13-9(10)8-4-2-7(3-5-8)6-14(11)12;/h2-5H,6H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyVQCCPJYEKAKUKS-UHFFFAOYSA-M
XLogP-2.14
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Di-(2-ethylhexyl) terephthalate
CID 22932
Benzoic acid, 2-(aminosulfonyl)-, methyl ester
CID 42546
Methyl 4-methylbenzoate
CID 7455
Dibutyl terephthalate
CID 16066
Methyl 4-Formylbenzoate
CID 15294
Colextran
CID 230181
Methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate
CID 826096
Diethyl terephthalate
CID 12483
Dioctyl terephthalate
CID 62546
Methyl 4-sulphamoylbenzoate
CID 89847

Frequently Asked Questions

What is the IUPAC name of sodium (4-methoxycarbonylphenyl)methanesulfinate?
The IUPAC name of sodium (4-methoxycarbonylphenyl)methanesulfinate (CID 134928232) is sodium (4-methoxycarbonylphenyl)methanesulfinate.
What is the SMILES notation for sodium (4-methoxycarbonylphenyl)methanesulfinate?
The canonical SMILES for sodium (4-methoxycarbonylphenyl)methanesulfinate is COC(=O)c1ccc(CS(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium (4-methoxycarbonylphenyl)methanesulfinate?
The InChIKey is VQCCPJYEKAKUKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O4S.Na/c1-13-9(10)8-4-2-7(3-5-8)6-14(11)12;/h2-5H,6H2,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium (4-methoxycarbonylphenyl)methanesulfinate?
sodium (4-methoxycarbonylphenyl)methanesulfinate has a molecular weight of 236.22 g/mol, XLogP of -2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-methoxycarbonylphenyl)methanesulfinate is sourced from PubChem (CID 134928232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).