4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid

C17H16O4S — CID 122422881

IUPAC4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid
SMILESC=C(CCc1cccc(S(=O)(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C17H16O4S/c1-13(17(18)19)10-11-14-6-5-9-16(12-14)22(20,21)15-7-3-2-4-8-15/h2-9,12H,1,10-11H2,(H,18,19)
InChIKeyRXKVOIXVHPOYEG-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.09
Rot. Bonds6

About 4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid

4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid (PubChem CID 122422881) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid
PubChem CID122422881
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid
SMILESC=C(CCc1cccc(S(=O)(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C17H16O4S/c1-13(17(18)19)10-11-14-6-5-9-16(12-14)22(20,21)15-7-3-2-4-8-15/h2-9,12H,1,10-11H2,(H,18,19)
InChIKeyRXKVOIXVHPOYEG-UHFFFAOYSA-N
XLogP3.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyanophenyl)-2-methylidenebutanoic acid
CID 68515092
4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol
CID 68776977
benzenesulfonylbenzene;oxalic acid
CID 67897674
4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
CID 68621917
2-methylidene-12-phenyldodecanoic acid
CID 54253232
2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
benzyl 3-(3-methylsulfonylphenyl)propanoate
CID 174937202
1-(benzenesulfonyl)-3-(ethoxymethyl)benzene
CID 134455223
3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid
CID 154157904
4-methylidene-6-phenylhexan-3-one
CID 13485260
2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid
CID 122422891
2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 67453171

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid?
The IUPAC name of 4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid (CID 122422881) is 4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid.
What is the SMILES notation for 4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid?
The canonical SMILES for 4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid is C=C(CCc1cccc(S(=O)(=O)c2ccccc2)c1)C(=O)O.
What is the InChIKey of 4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid?
The InChIKey is RXKVOIXVHPOYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-13(17(18)19)10-11-14-6-5-9-16(12-14)22(20,21)15-7-3-2-4-8-15/h2-9,12H,1,10-11H2,(H,18,19).
What are the key properties of 4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid?
4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid has a molecular weight of 316.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid is sourced from PubChem (CID 122422881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).