sodium 3,4,5-trimethoxybenzenesulfinate

C9H11NaO5S — CID 23675416

IUPACsodium 3,4,5-trimethoxybenzenesulfinate
SMILESCOc1cc(S(=O)[O-])cc(OC)c1OC.[Na+]
InChIInChI=1S/C9H12O5S.Na/c1-12-7-4-6(15(10)11)5-8(13-2)9(7)14-3;/h4-5H,1-3H3,(H,10,11);/q;+1/p-1
InChIKeyOCXVMFUWBBHUMT-UHFFFAOYSA-M
MW254.24 g/mol
LogP-2.05
Rot. Bonds4

About sodium 3,4,5-trimethoxybenzenesulfinate

sodium 3,4,5-trimethoxybenzenesulfinate (PubChem CID 23675416) has the molecular formula C9H11NaO5S and a molecular weight of 254.24 g/mol. Its IUPAC name is sodium 3,4,5-trimethoxybenzenesulfinate.

Molecular Properties

Compound Namesodium 3,4,5-trimethoxybenzenesulfinate
PubChem CID23675416
Molecular FormulaC9H11NaO5S
Molecular Weight254.24 g/mol
Exact Mass254.02
IUPAC Namesodium 3,4,5-trimethoxybenzenesulfinate
SMILESCOc1cc(S(=O)[O-])cc(OC)c1OC.[Na+]
InChIInChI=1S/C9H12O5S.Na/c1-12-7-4-6(15(10)11)5-8(13-2)9(7)14-3;/h4-5H,1-3H3,(H,10,11);/q;+1/p-1
InChIKeyOCXVMFUWBBHUMT-UHFFFAOYSA-M
XLogP-2.05
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3,5-trisulfinate
CID 22598892
2,3,5-trimethoxybenzenesulfinate
CID 67493178
4-bromo-3-methoxybenzenesulfinate
CID 178140852
sodium 3-chloro-2,6-dimethoxybenzenesulfinate
CID 165454400
1,2,3-trimethoxy-5-[(4-methoxyphenyl)methylsulfinyl]benzene
CID 10215306
sodium;molecular hydrogen;3,4,5-trimethoxybenzoate
CID 145079800
2,6-dimethoxy-4-methylbenzenesulfinate
CID 57323633
sodium 5-chloro-2,4-dimethoxybenzenesulfinate
CID 165456063
sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120
sodium 5-chloro-2-methoxybenzenesulfinate
CID 163359752
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
1,2,3-trimethoxy-5-[2-[[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfinylmethylsulfinyl]ethenyl]benzene
CID 173037244

Frequently Asked Questions

What is the IUPAC name of sodium 3,4,5-trimethoxybenzenesulfinate?
The IUPAC name of sodium 3,4,5-trimethoxybenzenesulfinate (CID 23675416) is sodium 3,4,5-trimethoxybenzenesulfinate.
What is the SMILES notation for sodium 3,4,5-trimethoxybenzenesulfinate?
The canonical SMILES for sodium 3,4,5-trimethoxybenzenesulfinate is COc1cc(S(=O)[O-])cc(OC)c1OC.[Na+].
What is the InChIKey of sodium 3,4,5-trimethoxybenzenesulfinate?
The InChIKey is OCXVMFUWBBHUMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O5S.Na/c1-12-7-4-6(15(10)11)5-8(13-2)9(7)14-3;/h4-5H,1-3H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 3,4,5-trimethoxybenzenesulfinate?
sodium 3,4,5-trimethoxybenzenesulfinate has a molecular weight of 254.24 g/mol, XLogP of -2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4,5-trimethoxybenzenesulfinate is sourced from PubChem (CID 23675416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).