3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid

C20H13ClF2O4S — CID 157440067

IUPAC3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)c1
InChIInChI=1S/C20H13ClF2O4S/c21-15-6-13(20(24)25)7-16(9-15)28(26,27)11-14-8-17(19(23)10-18(14)22)12-4-2-1-3-5-12/h1-10H,11H2,(H,24,25)
InChIKeyBROIPHHVWBBOOM-UHFFFAOYSA-N
MW422.84 g/mol
LogP4.96
Rot. Bonds5

About 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid

3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid (PubChem CID 157440067) has the molecular formula C20H13ClF2O4S and a molecular weight of 422.84 g/mol. Its IUPAC name is 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid
PubChem CID157440067
Molecular FormulaC20H13ClF2O4S
Molecular Weight422.84 g/mol
Exact Mass422.02
IUPAC Name3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)c1
InChIInChI=1S/C20H13ClF2O4S/c21-15-6-13(20(24)25)7-16(9-15)28(26,27)11-14-8-17(19(23)10-18(14)22)12-4-2-1-3-5-12/h1-10H,11H2,(H,24,25)
InChIKeyBROIPHHVWBBOOM-UHFFFAOYSA-N
XLogP4.96
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile
CID 158172879
1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene
CID 159486903
[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate
CID 159695185
4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid
CID 114849298
2-[(3,5-dichlorophenyl)sulfonylamino]-5-fluoro-4-phenylbenzoic acid
CID 146545847
2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid
CID 159486905
[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 158483355
azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone
CID 158982249
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide
CID 158372237
3-chloro-5-(2-fluorophenyl)benzoic acid
CID 46314465
4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
CID 60972281
N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide
CID 159742825

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid (CID 157440067) is 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)c1.
What is the InChIKey of 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid?
The InChIKey is BROIPHHVWBBOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2O4S/c21-15-6-13(20(24)25)7-16(9-15)28(26,27)11-14-8-17(19(23)10-18(14)22)12-4-2-1-3-5-12/h1-10H,11H2,(H,24,25).
What are the key properties of 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid?
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid has a molecular weight of 422.84 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 157440067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).