5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid

C14H10BrClO4S — CID 43323805

IUPAC5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C14H10BrClO4S/c15-10-3-1-9(2-4-10)8-21(19,20)11-5-6-13(16)12(7-11)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyRTFQWVXYICEEKH-UHFFFAOYSA-N
MW389.65 g/mol
LogP3.77
Rot. Bonds4

About 5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid

5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid (PubChem CID 43323805) has the molecular formula C14H10BrClO4S and a molecular weight of 389.65 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
PubChem CID43323805
Molecular FormulaC14H10BrClO4S
Molecular Weight389.65 g/mol
Exact Mass387.92
IUPAC Name5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C14H10BrClO4S/c15-10-3-1-9(2-4-10)8-21(19,20)11-5-6-13(16)12(7-11)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyRTFQWVXYICEEKH-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

5-[(3-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323819
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid
CID 107090547
5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid
CID 65479461
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
2-[(4-bromophenyl)methylsulfonyl]benzoic acid
CID 13379043
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid
CID 104797435
2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
CID 43323811
2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid
CID 43524939

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid (CID 43323805) is 5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid is O=C(O)c1cc(S(=O)(=O)Cc2ccc(Br)cc2)ccc1Cl.
What is the InChIKey of 5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid?
The InChIKey is RTFQWVXYICEEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClO4S/c15-10-3-1-9(2-4-10)8-21(19,20)11-5-6-13(16)12(7-11)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid?
5-[(4-bromophenyl)methylsulfonyl]-2-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 5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid is sourced from PubChem (CID 43323805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).