4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid

C14H10ClFO3S — CID 107885639

IUPAC4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)Cc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C14H10ClFO3S/c15-12-6-1-9(7-13(12)16)8-20(19)11-4-2-10(3-5-11)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyUHOVYJASWSFPCW-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.49
Rot. Bonds4

About 4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid

4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid (PubChem CID 107885639) has the molecular formula C14H10ClFO3S and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
PubChem CID107885639
Molecular FormulaC14H10ClFO3S
Molecular Weight312.75 g/mol
Exact Mass312.00
IUPAC Name4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)Cc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C14H10ClFO3S/c15-12-6-1-9(7-13(12)16)8-20(19)11-4-2-10(3-5-11)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyUHOVYJASWSFPCW-UHFFFAOYSA-N
XLogP3.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid
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4-chloro-3-fluorobenzoic acid
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4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342
4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid
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2-(4-chloro-3-fluorophenyl)-1-(6-chloro-3-pyridinyl)ethanone
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3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid
CID 86714355
5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 107889453
4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid
CID 106700646
4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
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CID 116927199
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid (CID 107885639) is 4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid is O=C(O)c1ccc(S(=O)Cc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid?
The InChIKey is UHOVYJASWSFPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFO3S/c15-12-6-1-9(7-13(12)16)8-20(19)11-4-2-10(3-5-11)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid?
4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 107885639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).