phenylmethoxy methanesulfonate

C8H10O4S — CID 57230298

IUPACphenylmethoxy methanesulfonate
SMILESCS(=O)(=O)OOCc1ccccc1
InChIInChI=1S/C8H10O4S/c1-13(9,10)12-11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyKYHFGDCQIKAYLU-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.09
Rot. Bonds4

About phenylmethoxy methanesulfonate

phenylmethoxy methanesulfonate (PubChem CID 57230298) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is phenylmethoxy methanesulfonate.

Molecular Properties

Compound Namephenylmethoxy methanesulfonate
PubChem CID57230298
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Namephenylmethoxy methanesulfonate
SMILESCS(=O)(=O)OOCc1ccccc1
InChIInChI=1S/C8H10O4S/c1-13(9,10)12-11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyKYHFGDCQIKAYLU-UHFFFAOYSA-N
XLogP1.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenylmethoxy methanesulfonate?
The IUPAC name of phenylmethoxy methanesulfonate (CID 57230298) is phenylmethoxy methanesulfonate.
What is the SMILES notation for phenylmethoxy methanesulfonate?
The canonical SMILES for phenylmethoxy methanesulfonate is CS(=O)(=O)OOCc1ccccc1.
What is the InChIKey of phenylmethoxy methanesulfonate?
The InChIKey is KYHFGDCQIKAYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-13(9,10)12-11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of phenylmethoxy methanesulfonate?
phenylmethoxy methanesulfonate has a molecular weight of 202.23 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxy methanesulfonate is sourced from PubChem (CID 57230298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).