2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid

C17H18O3S — CID 115463227

IUPAC2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)Cc2ccccc2CC(=O)O)cc1C
InChIInChI=1S/C17H18O3S/c1-12-7-8-16(9-13(12)2)21(20)11-15-6-4-3-5-14(15)10-17(18)19/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKeyDGCPGWXJCSOTRZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.24
Rot. Bonds5

About 2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid

2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid (PubChem CID 115463227) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
PubChem CID115463227
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)Cc2ccccc2CC(=O)O)cc1C
InChIInChI=1S/C17H18O3S/c1-12-7-8-16(9-13(12)2)21(20)11-15-6-4-3-5-14(15)10-17(18)19/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKeyDGCPGWXJCSOTRZ-UHFFFAOYSA-N
XLogP3.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine
CID 107120141
3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid
CID 60710388
1-(3,4-dimethylphenyl)sulfinylpropan-2-one
CID 64636691
4-[(2-methylphenyl)methylsulfinyl]benzoic acid
CID 60709126
3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid
CID 61302341
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067
2-[2-(3,4-dimethylphenyl)phenyl]acetic acid
CID 82107017
2-[(3-methylphenyl)sulfinylmethyl]benzoic acid
CID 61303781
2-(3,4-dimethylphenyl)sulfinyl-1-phenylethanamine
CID 64659861
2-(2-methylphenyl)acetic acid
CID 67440217
[4-[(3,4-dimethylphenyl)sulfinylmethyl]-3-fluorophenyl]methanamine
CID 81328710
CID 172781001
CID 172781001

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid (CID 115463227) is 2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid is Cc1ccc(S(=O)Cc2ccccc2CC(=O)O)cc1C.
What is the InChIKey of 2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid?
The InChIKey is DGCPGWXJCSOTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-12-7-8-16(9-13(12)2)21(20)11-15-6-4-3-5-14(15)10-17(18)19/h3-9H,10-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid?
2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid has a molecular weight of 302.40 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid is sourced from PubChem (CID 115463227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).