3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid

C15H11ClF2O7S — CID 2421533

IUPAC3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid
SMILESO=C(OCc1cc(Cl)ccc1OC(F)F)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C15H11ClF2O7S/c16-9-1-4-13(25-15(17)18)8(5-9)7-24-14(20)11-6-10(26(21,22)23)2-3-12(11)19/h1-6,15,19H,7H2,(H,21,22,23)
InChIKeyPCKLJRBMTNXPCI-UHFFFAOYSA-N
MW408.76 g/mol
LogP3.25
Rot. Bonds6

About 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid

3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid (PubChem CID 2421533) has the molecular formula C15H11ClF2O7S and a molecular weight of 408.76 g/mol. Its IUPAC name is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid
PubChem CID2421533
Molecular FormulaC15H11ClF2O7S
Molecular Weight408.76 g/mol
Exact Mass407.99
IUPAC Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid
SMILESO=C(OCc1cc(Cl)ccc1OC(F)F)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C15H11ClF2O7S/c16-9-1-4-13(25-15(17)18)8(5-9)7-24-14(20)11-6-10(26(21,22)23)2-3-12(11)19/h1-6,15,19H,7H2,(H,21,22,23)
InChIKeyPCKLJRBMTNXPCI-UHFFFAOYSA-N
XLogP3.25
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.76
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid (CID 2421533) is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid is O=C(OCc1cc(Cl)ccc1OC(F)F)c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid?
The InChIKey is PCKLJRBMTNXPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2O7S/c16-9-1-4-13(25-15(17)18)8(5-9)7-24-14(20)11-6-10(26(21,22)23)2-3-12(11)19/h1-6,15,19H,7H2,(H,21,22,23).
What are the key properties of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid?
3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid has a molecular weight of 408.76 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 2421533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).