2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid

C15H12Cl2O4S — CID 129364945

IUPAC2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid
SMILESO=C(O)C[S@@](=O)Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H12Cl2O4S/c16-13-6-5-12(7-14(13)17)21-11-3-1-10(2-4-11)8-22(20)9-15(18)19/h1-7H,8-9H2,(H,18,19)/t22-/m0/s1
InChIKeyFDJMAVBSJLLVAX-QFIPXVFZSA-N
MW359.23 g/mol
LogP4.12
Rot. Bonds6

About 2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid

2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid (PubChem CID 129364945) has the molecular formula C15H12Cl2O4S and a molecular weight of 359.23 g/mol. Its IUPAC name is 2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid
PubChem CID129364945
Molecular FormulaC15H12Cl2O4S
Molecular Weight359.23 g/mol
Exact Mass357.98
IUPAC Name2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid
SMILESO=C(O)C[S@@](=O)Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H12Cl2O4S/c16-13-6-5-12(7-14(13)17)21-11-3-1-10(2-4-11)8-22(20)9-15(18)19/h1-7H,8-9H2,(H,18,19)/t22-/m0/s1
InChIKeyFDJMAVBSJLLVAX-QFIPXVFZSA-N
XLogP4.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dichloro-4-[4-[[(R)-methylsulfinyl]methyl]phenoxy]benzene
CID 129390999
2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid
CID 66573806
1,2-dichloro-4-[4-(chloromethyl)phenoxy]benzene
CID 63568031
4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid
CID 123108575
2-[(4-cyanophenyl)methylsulfinyl]acetic acid
CID 60982325
(2R)-2-amino-3-[3-(3,4-dichlorophenoxy)phenyl]propanoic acid
CID 70117929
2-[(2,4-dichlorophenyl)methylsulfinyl]acetic acid
CID 60982109
2-amino-5-(3,4-dichlorophenoxy)benzoic acid
CID 61000632
1,2-dichloro-4-phenoxybenzene;propanal
CID 174651599
1-(4-acetylpiperazin-1-yl)-2-[(4-phenoxyphenyl)methylsulfinyl]ethanone
CID 11668471
N-[4-(3,4-dichlorophenoxy)phenyl]carbamate
CID 23451749
2-[2-[4-(3,4-dichlorophenoxy)phenyl]ethylamino]propanamide
CID 166625419

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid?
The IUPAC name of 2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid (CID 129364945) is 2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid?
The canonical SMILES for 2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid is O=C(O)C[S@@](=O)Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid?
The InChIKey is FDJMAVBSJLLVAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C15H12Cl2O4S/c16-13-6-5-12(7-14(13)17)21-11-3-1-10(2-4-11)8-22(20)9-15(18)19/h1-7H,8-9H2,(H,18,19)/t22-/m0/s1.
What are the key properties of 2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid?
2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid has a molecular weight of 359.23 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid is sourced from PubChem (CID 129364945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).