(5-hydroxy-2-methylphenyl) phenylmethanesulfonate

C14H14O4S — CID 57038097

IUPAC(5-hydroxy-2-methylphenyl) phenylmethanesulfonate
SMILESCc1ccc(O)cc1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H14O4S/c1-11-7-8-13(15)9-14(11)18-19(16,17)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3
InChIKeyPJYAXSXWCJSQMG-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.61
Rot. Bonds4

About (5-hydroxy-2-methylphenyl) phenylmethanesulfonate

(5-hydroxy-2-methylphenyl) phenylmethanesulfonate (PubChem CID 57038097) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is (5-hydroxy-2-methylphenyl) phenylmethanesulfonate.

Molecular Properties

Compound Name(5-hydroxy-2-methylphenyl) phenylmethanesulfonate
PubChem CID57038097
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name(5-hydroxy-2-methylphenyl) phenylmethanesulfonate
SMILESCc1ccc(O)cc1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H14O4S/c1-11-7-8-13(15)9-14(11)18-19(16,17)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3
InChIKeyPJYAXSXWCJSQMG-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063
[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate
CID 87179322
(2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate
CID 139990319
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate
CID 155234947
benzylsulfonyl acetate
CID 18539477
CID 140811752
CID 140811752
sodium benzyl phenylmethanesulfonate
CID 22169271
[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate
CID 177309938
(2-oxochromen-4-yl) phenylmethanesulfonate
CID 138404222
(tetraethyl-λ5-phosphanyl) phenylmethanesulfonate
CID 141195623

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-methylphenyl) phenylmethanesulfonate?
The IUPAC name of (5-hydroxy-2-methylphenyl) phenylmethanesulfonate (CID 57038097) is (5-hydroxy-2-methylphenyl) phenylmethanesulfonate.
What is the SMILES notation for (5-hydroxy-2-methylphenyl) phenylmethanesulfonate?
The canonical SMILES for (5-hydroxy-2-methylphenyl) phenylmethanesulfonate is Cc1ccc(O)cc1OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (5-hydroxy-2-methylphenyl) phenylmethanesulfonate?
The InChIKey is PJYAXSXWCJSQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-11-7-8-13(15)9-14(11)18-19(16,17)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3.
What are the key properties of (5-hydroxy-2-methylphenyl) phenylmethanesulfonate?
(5-hydroxy-2-methylphenyl) phenylmethanesulfonate has a molecular weight of 278.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-methylphenyl) phenylmethanesulfonate is sourced from PubChem (CID 57038097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).