2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid

C16H15ClO2S — CID 63513504

IUPAC2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid
SMILESCC(C)c1ccc(Sc2cccc(Cl)c2C(=O)O)cc1
InChIInChI=1S/C16H15ClO2S/c1-10(2)11-6-8-12(9-7-11)20-14-5-3-4-13(17)15(14)16(18)19/h3-10H,1-2H3,(H,18,19)
InChIKeyVGPSEXAXFDNVSN-UHFFFAOYSA-N
MW306.81 g/mol
LogP5.31
Rot. Bonds4

About 2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid

2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid (PubChem CID 63513504) has the molecular formula C16H15ClO2S and a molecular weight of 306.81 g/mol. Its IUPAC name is 2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid
PubChem CID63513504
Molecular FormulaC16H15ClO2S
Molecular Weight306.81 g/mol
Exact Mass306.05
IUPAC Name2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid
SMILESCC(C)c1ccc(Sc2cccc(Cl)c2C(=O)O)cc1
InChIInChI=1S/C16H15ClO2S/c1-10(2)11-6-8-12(9-7-11)20-14-5-3-4-13(17)15(14)16(18)19/h3-10H,1-2H3,(H,18,19)
InChIKeyVGPSEXAXFDNVSN-UHFFFAOYSA-N
XLogP5.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.81
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid
CID 55106047
2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 69231966
2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875777
2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 114888813
CID 11251659
CID 11251659
2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 55245659
2-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62883315
[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium
CID 139989810
6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid
CID 81238328
2-fluoro-6-phenylsulfanylbenzoic acid
CID 75356227
3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
CID 21434742
1-(chloromethyl)-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 71364373

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid (CID 63513504) is 2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid is CC(C)c1ccc(Sc2cccc(Cl)c2C(=O)O)cc1.
What is the InChIKey of 2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid?
The InChIKey is VGPSEXAXFDNVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2S/c1-10(2)11-6-8-12(9-7-11)20-14-5-3-4-13(17)15(14)16(18)19/h3-10H,1-2H3,(H,18,19).
What are the key properties of 2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid?
2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid has a molecular weight of 306.81 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 63513504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).