3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid

C14H10BrClO4S — CID 43323756

IUPAC3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Cc2cccc(Br)c2)c1
InChIInChI=1S/C14H10BrClO4S/c15-11-3-1-2-9(6-11)8-21(19,20)13-7-10(14(17)18)4-5-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyFPVVIZJIYNOTJM-UHFFFAOYSA-N
MW389.65 g/mol
LogP3.77
Rot. Bonds4

About 3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid

3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid (PubChem CID 43323756) has the molecular formula C14H10BrClO4S and a molecular weight of 389.65 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid
PubChem CID43323756
Molecular FormulaC14H10BrClO4S
Molecular Weight389.65 g/mol
Exact Mass387.92
IUPAC Name3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Cc2cccc(Br)c2)c1
InChIInChI=1S/C14H10BrClO4S/c15-11-3-1-2-9(6-11)8-21(19,20)13-7-10(14(17)18)4-5-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyFPVVIZJIYNOTJM-UHFFFAOYSA-N
XLogP3.77
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.65
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
CID 43323776
5-[(3-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323819
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
CID 43323774
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323782
3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160148
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
CID 43140792
4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid
CID 43140981
4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid (CID 43323756) is 3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)Cc2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid?
The InChIKey is FPVVIZJIYNOTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClO4S/c15-11-3-1-2-9(6-11)8-21(19,20)13-7-10(14(17)18)4-5-12(13)16/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid?
3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid has a molecular weight of 389.65 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid is sourced from PubChem (CID 43323756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).