[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate

C16H18O5S — CID 18725186

IUPAC[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)Oc2ccccc2C(O)O)cc1
InChIInChI=1S/C16H18O5S/c1-11(2)12-7-9-13(10-8-12)22(19,20)21-15-6-4-3-5-14(15)16(17)18/h3-11,16-18H,1-2H3
InChIKeyLOFJUVJEHBPYCE-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.56
Rot. Bonds5

About [2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate

[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate (PubChem CID 18725186) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is [2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate
PubChem CID18725186
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)Oc2ccccc2C(O)O)cc1
InChIInChI=1S/C16H18O5S/c1-11(2)12-7-9-13(10-8-12)22(19,20)21-15-6-4-3-5-14(15)16(17)18/h3-11,16-18H,1-2H3
InChIKeyLOFJUVJEHBPYCE-UHFFFAOYSA-N
XLogP2.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1-oxopropan-2-yl)phenyl] benzenesulfonate
CID 23034183
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate
CID 20540106
(2-nitro-5-propan-2-ylphenyl) benzenesulfonate
CID 168729041
2-methoxy-N-(4-propan-2-ylphenyl)sulfonylbenzamide
CID 174958314
trifluoromethyl 4-propan-2-ylbenzenesulfonate
CID 175209424
2-[hydroxy-(4-propan-2-ylphenyl)methyl]benzoic acid
CID 61023494
[6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate
CID 102239309
[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate
CID 10624885
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
(2-ethoxyphenyl)-(4-methylsulfonylphenyl)methanol
CID 115795717

Frequently Asked Questions

What is the IUPAC name of [2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate?
The IUPAC name of [2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate (CID 18725186) is [2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate.
What is the SMILES notation for [2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate?
The canonical SMILES for [2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate is CC(C)c1ccc(S(=O)(=O)Oc2ccccc2C(O)O)cc1.
What is the InChIKey of [2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate?
The InChIKey is LOFJUVJEHBPYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5S/c1-11(2)12-7-9-13(10-8-12)22(19,20)21-15-6-4-3-5-14(15)16(17)18/h3-11,16-18H,1-2H3.
What are the key properties of [2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate?
[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate has a molecular weight of 322.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 18725186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).