[4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate

C29H27ClO8S — CID 21049229

IUPAC[4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2c(O)c(OC)c(-c3ccc(OS(C)(=O)=O)cc3)c(Cl)c2OC)ccc1OCc1ccccc1
InChIInChI=1S/C29H27ClO8S/c1-34-23-16-20(12-15-22(23)37-17-18-8-6-5-7-9-18)25-27(31)29(36-3)24(26(30)28(25)35-2)19-10-13-21(14-11-19)38-39(4,32)33/h5-16,31H,17H2,1-4H3
InChIKeyKIIVREDLAGHSHI-UHFFFAOYSA-N
MW571.05 g/mol
LogP6.32
Rot. Bonds10

About [4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate

[4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate (PubChem CID 21049229) has the molecular formula C29H27ClO8S and a molecular weight of 571.05 g/mol. Its IUPAC name is [4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
PubChem CID21049229
Molecular FormulaC29H27ClO8S
Molecular Weight571.05 g/mol
Exact Mass570.11
IUPAC Name[4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2c(O)c(OC)c(-c3ccc(OS(C)(=O)=O)cc3)c(Cl)c2OC)ccc1OCc1ccccc1
InChIInChI=1S/C29H27ClO8S/c1-34-23-16-20(12-15-22(23)37-17-18-8-6-5-7-9-18)25-27(31)29(36-3)24(26(30)28(25)35-2)19-10-13-21(14-11-19)38-39(4,32)33/h5-16,31H,17H2,1-4H3
InChIKeyKIIVREDLAGHSHI-UHFFFAOYSA-N
XLogP6.32
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.05
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate (CID 21049229) is [4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate is COc1cc(-c2c(O)c(OC)c(-c3ccc(OS(C)(=O)=O)cc3)c(Cl)c2OC)ccc1OCc1ccccc1.
What is the InChIKey of [4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate?
The InChIKey is KIIVREDLAGHSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClO8S/c1-34-23-16-20(12-15-22(23)37-17-18-8-6-5-7-9-18)25-27(31)29(36-3)24(26(30)28(25)35-2)19-10-13-21(14-11-19)38-39(4,32)33/h5-16,31H,17H2,1-4H3.
What are the key properties of [4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate?
[4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate has a molecular weight of 571.05 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-5-hydroxy-3,6-dimethoxy-4-(3-methoxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 21049229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).