[4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate

C9H11ClO5S — CID 20688515

IUPAC[4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate
SMILESO=S(=O)(CCCl)Oc1ccc(COO)cc1
InChIInChI=1S/C9H11ClO5S/c10-5-6-16(12,13)15-9-3-1-8(2-4-9)7-14-11/h1-4,11H,5-7H2
InChIKeyGVLZRPVVVDBQAE-UHFFFAOYSA-N
MW266.70 g/mol
LogP1.62
Rot. Bonds6

About [4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate

[4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate (PubChem CID 20688515) has the molecular formula C9H11ClO5S and a molecular weight of 266.70 g/mol. Its IUPAC name is [4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate.

Molecular Properties

Compound Name[4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate
PubChem CID20688515
Molecular FormulaC9H11ClO5S
Molecular Weight266.70 g/mol
Exact Mass266.00
IUPAC Name[4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate
SMILESO=S(=O)(CCCl)Oc1ccc(COO)cc1
InChIInChI=1S/C9H11ClO5S/c10-5-6-16(12,13)15-9-3-1-8(2-4-9)7-14-11/h1-4,11H,5-7H2
InChIKeyGVLZRPVVVDBQAE-UHFFFAOYSA-N
XLogP1.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 2-chloroethanesulfonate
CID 13193323
(4-acetylphenyl) 2-chloroethanesulfonate
CID 13193326
(4-hydroxyphenyl) chloromethanesulfonate
CID 14479818
(4-carbamoylphenyl) chloromethanesulfonate
CID 15611750
(4-hydroxyphenyl) (4-chlorophenyl)methanesulfonate
CID 139609378
diphenyl ethane-1,2-disulfonate
CID 4219954
[2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate
CID 19421172
(4-chlorophenyl) 2-phenylethanesulfonate
CID 14572616
(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778
carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide
CID 54083133
(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate
CID 151380826

Frequently Asked Questions

What is the IUPAC name of [4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate?
The IUPAC name of [4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate (CID 20688515) is [4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate.
What is the SMILES notation for [4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate?
The canonical SMILES for [4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate is O=S(=O)(CCCl)Oc1ccc(COO)cc1.
What is the InChIKey of [4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate?
The InChIKey is GVLZRPVVVDBQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO5S/c10-5-6-16(12,13)15-9-3-1-8(2-4-9)7-14-11/h1-4,11H,5-7H2.
What are the key properties of [4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate?
[4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate has a molecular weight of 266.70 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate is sourced from PubChem (CID 20688515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).