3-methoxypropane-1,2-disulfonic acid

C4H10O7S2 — CID 58983664

IUPAC3-methoxypropane-1,2-disulfonic acid
SMILESCOCC(CS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H10O7S2/c1-11-2-4(13(8,9)10)3-12(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)(H,8,9,10)
InChIKeyIFDRTEMCEHLLAR-UHFFFAOYSA-N
MW234.25 g/mol
LogP-1.22
Rot. Bonds5

About 3-methoxypropane-1,2-disulfonic acid

3-methoxypropane-1,2-disulfonic acid (PubChem CID 58983664) has the molecular formula C4H10O7S2 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-methoxypropane-1,2-disulfonic acid.

Molecular Properties

Compound Name3-methoxypropane-1,2-disulfonic acid
PubChem CID58983664
Molecular FormulaC4H10O7S2
Molecular Weight234.25 g/mol
Exact Mass233.99
IUPAC Name3-methoxypropane-1,2-disulfonic acid
SMILESCOCC(CS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H10O7S2/c1-11-2-4(13(8,9)10)3-12(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)(H,8,9,10)
InChIKeyIFDRTEMCEHLLAR-UHFFFAOYSA-N
XLogP-1.22
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-ethoxypropane-1,2-disulfonic acid
CID 58983781
1-amino-3-methoxypropane-2-sulfonic acid
CID 87311399
3-methoxy-2-methylpropane-1-sulfonic acid
CID 118939015
5-(dimethoxymethylsilyl)pentane-1,2-disulfonic acid
CID 150446105
1-(butylamino)-3-methoxypropane-2-sulfonic acid
CID 154389159
1,3-dimethoxypropane-2-sulfonyl chloride
CID 122163174
3-(disulfanyl)propane-1,2-disulfonic acid
CID 87126443
trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate)
CID 173310313
1-chloro-3-methoxypropane-2-sulfonyl chloride
CID 55279805
6-chlorohexane-1,2,4,5-tetrasulfonic acid
CID 173389801
(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid
CID 89117976
CID 87204647
CID 87204647

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropane-1,2-disulfonic acid?
The IUPAC name of 3-methoxypropane-1,2-disulfonic acid (CID 58983664) is 3-methoxypropane-1,2-disulfonic acid.
What is the SMILES notation for 3-methoxypropane-1,2-disulfonic acid?
The canonical SMILES for 3-methoxypropane-1,2-disulfonic acid is COCC(CS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-methoxypropane-1,2-disulfonic acid?
The InChIKey is IFDRTEMCEHLLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O7S2/c1-11-2-4(13(8,9)10)3-12(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)(H,8,9,10).
What are the key properties of 3-methoxypropane-1,2-disulfonic acid?
3-methoxypropane-1,2-disulfonic acid has a molecular weight of 234.25 g/mol, XLogP of -1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropane-1,2-disulfonic acid is sourced from PubChem (CID 58983664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).