4-methoxy-2,3,6-trimethylbenzenesulfinate

C10H13O3S- — CID 22055201

IUPAC4-methoxy-2,3,6-trimethylbenzenesulfinate
SMILESCOc1cc(C)c(S(=O)[O-])c(C)c1C
InChIInChI=1S/C10H14O3S/c1-6-5-9(13-4)7(2)8(3)10(6)14(11)12/h5H,1-4H3,(H,11,12)/p-1
InChIKeyBNORCKDEOYHIDG-UHFFFAOYSA-M
MW213.28 g/mol
LogP1.86
Rot. Bonds2

About 4-methoxy-2,3,6-trimethylbenzenesulfinate

4-methoxy-2,3,6-trimethylbenzenesulfinate (PubChem CID 22055201) has the molecular formula C10H13O3S- and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-methoxy-2,3,6-trimethylbenzenesulfinate.

Molecular Properties

Compound Name4-methoxy-2,3,6-trimethylbenzenesulfinate
PubChem CID22055201
Molecular FormulaC10H13O3S-
Molecular Weight213.28 g/mol
Exact Mass213.06
IUPAC Name4-methoxy-2,3,6-trimethylbenzenesulfinate
SMILESCOc1cc(C)c(S(=O)[O-])c(C)c1C
InChIInChI=1S/C10H14O3S/c1-6-5-9(13-4)7(2)8(3)10(6)14(11)12/h5H,1-4H3,(H,11,12)/p-1
InChIKeyBNORCKDEOYHIDG-UHFFFAOYSA-M
XLogP1.86
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,3,6-trimethylbenzenesulfinate?
The IUPAC name of 4-methoxy-2,3,6-trimethylbenzenesulfinate (CID 22055201) is 4-methoxy-2,3,6-trimethylbenzenesulfinate.
What is the SMILES notation for 4-methoxy-2,3,6-trimethylbenzenesulfinate?
The canonical SMILES for 4-methoxy-2,3,6-trimethylbenzenesulfinate is COc1cc(C)c(S(=O)[O-])c(C)c1C.
What is the InChIKey of 4-methoxy-2,3,6-trimethylbenzenesulfinate?
The InChIKey is BNORCKDEOYHIDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O3S/c1-6-5-9(13-4)7(2)8(3)10(6)14(11)12/h5H,1-4H3,(H,11,12)/p-1.
What are the key properties of 4-methoxy-2,3,6-trimethylbenzenesulfinate?
4-methoxy-2,3,6-trimethylbenzenesulfinate has a molecular weight of 213.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,3,6-trimethylbenzenesulfinate is sourced from PubChem (CID 22055201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).