2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid

C18H19BrO4S — CID 14442101

IUPAC2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCCCS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H19BrO4S/c19-16-5-3-6-17(13-16)24(22,23)11-2-1-4-14-7-9-15(10-8-14)12-18(20)21/h3,5-10,13H,1-2,4,11-12H2,(H,20,21)
InChIKeyFRNSEVCQUZZLIW-UHFFFAOYSA-N
MW411.32 g/mol
LogP3.87
Rot. Bonds8

About 2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid

2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid (PubChem CID 14442101) has the molecular formula C18H19BrO4S and a molecular weight of 411.32 g/mol. Its IUPAC name is 2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid
PubChem CID14442101
Molecular FormulaC18H19BrO4S
Molecular Weight411.32 g/mol
Exact Mass410.02
IUPAC Name2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCCCS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H19BrO4S/c19-16-5-3-6-17(13-16)24(22,23)11-2-1-4-14-7-9-15(10-8-14)12-18(20)21/h3,5-10,13H,1-2,4,11-12H2,(H,20,21)
InChIKeyFRNSEVCQUZZLIW-UHFFFAOYSA-N
XLogP3.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345580
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245
1-bromo-3-(3-fluoropropylsulfonyl)benzene
CID 84715101
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetic acid
CID 15612083
3-(3-bromophenyl)sulfonyl-N,N-dimethylpropan-1-amine
CID 58531760
1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
CID 162134490
2-[4-[(3-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345017
2-(3-bromophenyl)sulfonyl-1-phenylethanone
CID 64635813
2-[2-[(3-bromophenyl)sulfonylamino]phenyl]acetic acid
CID 62534954
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid
CID 104797418

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid (CID 14442101) is 2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid is O=C(O)Cc1ccc(CCCCS(=O)(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid?
The InChIKey is FRNSEVCQUZZLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4S/c19-16-5-3-6-17(13-16)24(22,23)11-2-1-4-14-7-9-15(10-8-14)12-18(20)21/h3,5-10,13H,1-2,4,11-12H2,(H,20,21).
What are the key properties of 2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid?
2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid has a molecular weight of 411.32 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid is sourced from PubChem (CID 14442101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).