4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate

C12H17O4S- — CID 174770101

IUPAC4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate
SMILESCc1cc(CO)cc(OCCC(C)S(=O)[O-])c1
InChIInChI=1S/C12H18O4S/c1-9-5-11(8-13)7-12(6-9)16-4-3-10(2)17(14)15/h5-7,10,13H,3-4,8H2,1-2H3,(H,14,15)/p-1
InChIKeyBTDZDSCRMNHVMY-UHFFFAOYSA-M
MW257.33 g/mol
LogP1.52
Rot. Bonds6

About 4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate

4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate (PubChem CID 174770101) has the molecular formula C12H17O4S- and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate
PubChem CID174770101
Molecular FormulaC12H17O4S-
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate
SMILESCc1cc(CO)cc(OCCC(C)S(=O)[O-])c1
InChIInChI=1S/C12H18O4S/c1-9-5-11(8-13)7-12(6-9)16-4-3-10(2)17(14)15/h5-7,10,13H,3-4,8H2,1-2H3,(H,14,15)/p-1
InChIKeyBTDZDSCRMNHVMY-UHFFFAOYSA-M
XLogP1.52
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.52
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

[3-[(2R)-3-amino-2-fluoropropoxy]-5-methylphenyl]methanol
CID 118527436
tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate
CID 70899434
[3-(hydroxymethyl)-5-methylphenyl] formate
CID 89472266
3-methyl-5-(3-methylbutoxy)phenol
CID 103847271
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate
CID 174654832
(3,5-dipentoxyphenyl)methanol
CID 121005447
4-(3,5-dimethylphenoxy)-2-(ethylamino)butan-1-ol
CID 64802692
methyl 2-amino-4-(3,5-dimethylphenoxy)butanoate
CID 63041209
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane
CID 169256035
1-amino-5-(3,5-dimethylphenoxy)pentan-3-ol
CID 112508033

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate?
The IUPAC name of 4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate (CID 174770101) is 4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate.
What is the SMILES notation for 4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate?
The canonical SMILES for 4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate is Cc1cc(CO)cc(OCCC(C)S(=O)[O-])c1.
What is the InChIKey of 4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate?
The InChIKey is BTDZDSCRMNHVMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18O4S/c1-9-5-11(8-13)7-12(6-9)16-4-3-10(2)17(14)15/h5-7,10,13H,3-4,8H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate?
4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate has a molecular weight of 257.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-5-methylphenoxy]butane-2-sulfinate is sourced from PubChem (CID 174770101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).