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

C15H10ClF2O7S- — CID 2421532

IUPAC3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonate
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)/p-1
InChIKeyPCKLJRBMTNXPCI-UHFFFAOYSA-M
MW407.75 g/mol
LogP2.91
Rot. Bonds6

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

3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonate (PubChem CID 2421532) has the molecular formula C15H10ClF2O7S- and a molecular weight of 407.75 g/mol. Its IUPAC name is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonate
PubChem CID2421532
Molecular FormulaC15H10ClF2O7S-
Molecular Weight407.75 g/mol
Exact Mass406.98
IUPAC Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonate
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)/p-1
InChIKeyPCKLJRBMTNXPCI-UHFFFAOYSA-M
XLogP2.91
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.75
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hydroxybenzenesulfonate?
The IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonate (CID 2421532) is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonate.
What is the SMILES notation for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonate?
The canonical SMILES for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonate 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-hydroxybenzenesulfonate?
The InChIKey is PCKLJRBMTNXPCI-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonate?
3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonate has a molecular weight of 407.75 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methoxycarbonyl]-4-hydroxybenzenesulfonate is sourced from PubChem (CID 2421532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).