2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid

C15H14O7S2 — CID 88714985

IUPAC2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid
SMILESC=CCOS(=O)(=O)c1ccccc1Oc1ccccc1S(=O)(=O)O
InChIInChI=1S/C15H14O7S2/c1-2-11-21-24(19,20)15-10-6-4-8-13(15)22-12-7-3-5-9-14(12)23(16,17)18/h2-10H,1,11H2,(H,16,17,18)
InChIKeyZXYOPLJGOIWRMG-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.62
Rot. Bonds7

About 2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid

2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid (PubChem CID 88714985) has the molecular formula C15H14O7S2 and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid
PubChem CID88714985
Molecular FormulaC15H14O7S2
Molecular Weight370.40 g/mol
Exact Mass370.02
IUPAC Name2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid
SMILESC=CCOS(=O)(=O)c1ccccc1Oc1ccccc1S(=O)(=O)O
InChIInChI=1S/C15H14O7S2/c1-2-11-21-24(19,20)15-10-6-4-8-13(15)22-12-7-3-5-9-14(12)23(16,17)18/h2-10H,1,11H2,(H,16,17,18)
InChIKeyZXYOPLJGOIWRMG-UHFFFAOYSA-N
XLogP2.62
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Phenoxathiin, 10,10-dioxide
CID 70369
Bis(4-chlorosulfonylphenyl) ether
CID 8484
1-Methoxy-2-(phenylsulfonyl)benzene
CID 640912
4-Sulfophenylmethallyl ether
CID 23677970
Benzenesulfonamide, 4,4'-oxybis-
CID 82054
4-Phenoxybenzenesulfonamide
CID 838564
4-Methoxybenzenesulfonic acid
CID 604723
Bis(4-allyloxyphenyl)sulfone
CID 257484
S-(4-Methoxyphenyl) 4-methoxybenzenesulfonothioate
CID 363177
o-Methoxybenzenesulphinic acid
CID 83194
4-Phenoxybenzene-1-sulfonyl chloride
CID 2794756
4-Ethoxybenzene-1-sulfonyl chloride
CID 3688334

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid?
The IUPAC name of 2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid (CID 88714985) is 2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid?
The canonical SMILES for 2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid is C=CCOS(=O)(=O)c1ccccc1Oc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid?
The InChIKey is ZXYOPLJGOIWRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O7S2/c1-2-11-21-24(19,20)15-10-6-4-8-13(15)22-12-7-3-5-9-14(12)23(16,17)18/h2-10H,1,11H2,(H,16,17,18).
What are the key properties of 2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid?
2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid has a molecular weight of 370.40 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 88714985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).