2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol

C21H17ClF2O4S — CID 158451113

IUPAC2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol
SMILESCOCc1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)c1
InChIInChI=1S/C21H17ClF2O4S/c1-28-11-13-7-17(22)21(25)20(8-13)29(26,27)12-15-9-16(19(24)10-18(15)23)14-5-3-2-4-6-14/h2-10,25H,11-12H2,1H3
InChIKeyHDZMWEQWBMEPLD-UHFFFAOYSA-N
MW438.88 g/mol
LogP5.11
Rot. Bonds6

About 2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol

2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol (PubChem CID 158451113) has the molecular formula C21H17ClF2O4S and a molecular weight of 438.88 g/mol. Its IUPAC name is 2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol.

Molecular Properties

Compound Name2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol
PubChem CID158451113
Molecular FormulaC21H17ClF2O4S
Molecular Weight438.88 g/mol
Exact Mass438.05
IUPAC Name2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol
SMILESCOCc1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)c1
InChIInChI=1S/C21H17ClF2O4S/c1-28-11-13-7-17(22)21(25)20(8-13)29(26,27)12-15-9-16(19(24)10-18(15)23)14-5-3-2-4-6-14/h2-10,25H,11-12H2,1H3
InChIKeyHDZMWEQWBMEPLD-UHFFFAOYSA-N
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.88
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol?
The IUPAC name of 2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol (CID 158451113) is 2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol.
What is the SMILES notation for 2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol?
The canonical SMILES for 2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol is COCc1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)c1.
What is the InChIKey of 2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol?
The InChIKey is HDZMWEQWBMEPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2O4S/c1-28-11-13-7-17(22)21(25)20(8-13)29(26,27)12-15-9-16(19(24)10-18(15)23)14-5-3-2-4-6-14/h2-10,25H,11-12H2,1H3.
What are the key properties of 2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol?
2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol has a molecular weight of 438.88 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-(methoxymethyl)phenol is sourced from PubChem (CID 158451113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).