4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid

C13H10O9S2 — CID 57218544

IUPAC4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H10O9S2/c14-13(21-9-1-5-11(6-2-9)23(15,16)17)22-10-3-7-12(8-4-10)24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)
InChIKeyLPVCRIJXCUFBSA-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.76
Rot. Bonds4

About 4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid

4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid (PubChem CID 57218544) has the molecular formula C13H10O9S2 and a molecular weight of 374.35 g/mol. Its IUPAC name is 4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
PubChem CID57218544
Molecular FormulaC13H10O9S2
Molecular Weight374.35 g/mol
Exact Mass373.98
IUPAC Name4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H10O9S2/c14-13(21-9-1-5-11(6-2-9)23(15,16)17)22-10-3-7-12(8-4-10)24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)
InChIKeyLPVCRIJXCUFBSA-UHFFFAOYSA-N
XLogP1.76
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylsulfonylphenyl) carbonate
CID 139898896
4-(2-bromoacetyl)oxybenzenesulfonic acid
CID 88855110
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
CID 131871996
CID 131871996
4-but-2-enoyloxybenzenesulfonic acid
CID 56635705
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
CID 173245085
4-(cycloicosanecarbonyloxy)benzenesulfonic acid
CID 56638838
4-hexanoyloxybenzenesulfonic acid
CID 12010409
CID 171608358
CID 171608358
4-hex-3-enoyloxybenzenesulfonic acid
CID 56625450
4-hex-4-enoyloxybenzenesulfonic acid
CID 56625825
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558

Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid?
The IUPAC name of 4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid (CID 57218544) is 4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid.
What is the SMILES notation for 4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid?
The canonical SMILES for 4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid is O=C(Oc1ccc(S(=O)(=O)O)cc1)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid?
The InChIKey is LPVCRIJXCUFBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O9S2/c14-13(21-9-1-5-11(6-2-9)23(15,16)17)22-10-3-7-12(8-4-10)24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20).
What are the key properties of 4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid?
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid has a molecular weight of 374.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid is sourced from PubChem (CID 57218544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).