[3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate

C11H16O6S — CID 87529040

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate
SMILESO=S(=O)(OCC(CO)(CO)CO)c1ccccc1
InChIInChI=1S/C11H16O6S/c12-6-11(7-13,8-14)9-17-18(15,16)10-4-2-1-3-5-10/h1-5,12-14H,6-9H2
InChIKeyUBCXWPRQUOGJTL-UHFFFAOYSA-N
MW276.31 g/mol
LogP-0.64
Rot. Bonds7

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate (PubChem CID 87529040) has the molecular formula C11H16O6S and a molecular weight of 276.31 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate
PubChem CID87529040
Molecular FormulaC11H16O6S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate
SMILESO=S(=O)(OCC(CO)(CO)CO)c1ccccc1
InChIInChI=1S/C11H16O6S/c12-6-11(7-13,8-14)9-17-18(15,16)10-4-2-1-3-5-10/h1-5,12-14H,6-9H2
InChIKeyUBCXWPRQUOGJTL-UHFFFAOYSA-N
XLogP-0.64
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate (CID 87529040) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate is O=S(=O)(OCC(CO)(CO)CO)c1ccccc1.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate?
The InChIKey is UBCXWPRQUOGJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S/c12-6-11(7-13,8-14)9-17-18(15,16)10-4-2-1-3-5-10/h1-5,12-14H,6-9H2.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate has a molecular weight of 276.31 g/mol, XLogP of -0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzenesulfonate is sourced from PubChem (CID 87529040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).