[2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate

C11H16O5S — CID 129239702

IUPAC[2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1cccc(CO)c1CO
InChIInChI=1S/C11H16O5S/c1-8(2)17(14,15)16-11-5-3-4-9(6-12)10(11)7-13/h3-5,8,12-13H,6-7H2,1-2H3
InChIKeyTWWRMVKAJSOBOW-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.79
Rot. Bonds5

About [2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate

[2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate (PubChem CID 129239702) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is [2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate.

Molecular Properties

Compound Name[2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate
PubChem CID129239702
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name[2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1cccc(CO)c1CO
InChIInChI=1S/C11H16O5S/c1-8(2)17(14,15)16-11-5-3-4-9(6-12)10(11)7-13/h3-5,8,12-13H,6-7H2,1-2H3
InChIKeyTWWRMVKAJSOBOW-UHFFFAOYSA-N
XLogP0.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate
CID 42811610
[2-(hydroxymethyl)-3-phenylmethoxyphenyl]methanol
CID 54499676
1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid
CID 87094783
[3-(aminomethyl)-2-(hydroxymethyl)phenyl]methanol;hydrochloride
CID 170914048
[2-(hydroxymethyl)-3-propylphenyl]methanol
CID 118644202
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
4-[2-(hydroxymethyl)phenoxy]pentan-2-one
CID 64697349
(2-(111C)methoxyphenyl)methanol
CID 59897789
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
[2-(aminomethyl)-3-methylphenyl]methanol
CID 135377044
[2-(2-aminopropyl)phenyl] hydrogen sulfate
CID 67113989
methyl (2S)-2-[2-(hydroxymethyl)phenoxy]propanoate
CID 103338014

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate?
The IUPAC name of [2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate (CID 129239702) is [2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate.
What is the SMILES notation for [2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate?
The canonical SMILES for [2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate is CC(C)S(=O)(=O)Oc1cccc(CO)c1CO.
What is the InChIKey of [2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate?
The InChIKey is TWWRMVKAJSOBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-8(2)17(14,15)16-11-5-3-4-9(6-12)10(11)7-13/h3-5,8,12-13H,6-7H2,1-2H3.
What are the key properties of [2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate?
[2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate has a molecular weight of 260.31 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate is sourced from PubChem (CID 129239702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).