(2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite

C10H14O5S — CID 174696500

IUPAC(2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite
SMILESCCOc1c(COS(=O)O)cccc1OC
InChIInChI=1S/C10H14O5S/c1-3-14-10-8(7-15-16(11)12)5-4-6-9(10)13-2/h4-6H,3,7H2,1-2H3,(H,11,12)
InChIKeyXNBAQJMPCUTJKH-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.75
Rot. Bonds6

About (2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite

(2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite (PubChem CID 174696500) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is (2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite.

Molecular Properties

Compound Name(2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite
PubChem CID174696500
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name(2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite
SMILESCCOc1c(COS(=O)O)cccc1OC
InChIInChI=1S/C10H14O5S/c1-3-14-10-8(7-15-16(11)12)5-4-6-9(10)13-2/h4-6H,3,7H2,1-2H3,(H,11,12)
InChIKeyXNBAQJMPCUTJKH-UHFFFAOYSA-N
XLogP1.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid
CID 82185770
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100
2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419
2-amino-3-(2-ethoxy-3-methoxyphenyl)propan-1-ol
CID 170893212
3-(2-ethoxy-3-methoxyphenyl)-2-phenylpropanoic acid
CID 20984694
2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 66525793
2-ethoxy-3-methoxybenzoyl chloride
CID 21314777
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
N-[(2-ethoxy-3-methoxyphenyl)methyl]aniline
CID 18778335
4-[1-amino-3-(2-ethoxy-3-methoxyphenyl)propan-2-yl]phenol
CID 83975456
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
N-[(2-ethoxy-3-methoxyphenyl)methyl]cyclopentanamine
CID 4717334

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite?
The IUPAC name of (2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite (CID 174696500) is (2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite.
What is the SMILES notation for (2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite?
The canonical SMILES for (2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite is CCOc1c(COS(=O)O)cccc1OC.
What is the InChIKey of (2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite?
The InChIKey is XNBAQJMPCUTJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-3-14-10-8(7-15-16(11)12)5-4-6-9(10)13-2/h4-6H,3,7H2,1-2H3,(H,11,12).
What are the key properties of (2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite?
(2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite has a molecular weight of 246.28 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite is sourced from PubChem (CID 174696500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).