3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid

C14H11ClO3S — CID 63513327

IUPAC3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
SMILESCOc1cccc(Sc2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C14H11ClO3S/c1-18-10-3-2-4-11(8-10)19-13-6-5-9(14(16)17)7-12(13)15/h2-8H,1H3,(H,16,17)
InChIKeyCSDZGWCHOJQEST-UHFFFAOYSA-N
MW294.76 g/mol
LogP4.20
Rot. Bonds4

About 3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid

3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid (PubChem CID 63513327) has the molecular formula C14H11ClO3S and a molecular weight of 294.76 g/mol. Its IUPAC name is 3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
PubChem CID63513327
Molecular FormulaC14H11ClO3S
Molecular Weight294.76 g/mol
Exact Mass294.01
IUPAC Name3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
SMILESCOc1cccc(Sc2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C14H11ClO3S/c1-18-10-3-2-4-11(8-10)19-13-6-5-9(14(16)17)7-12(13)15/h2-8H,1H3,(H,16,17)
InChIKeyCSDZGWCHOJQEST-UHFFFAOYSA-N
XLogP4.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
CID 91879021
3-(2-chlorophenyl)sulfanylbenzoic acid
CID 15727816
3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
CID 91878865
4-(4-methoxy-2-methylphenyl)sulfanylbenzoic acid
CID 91878618
4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile
CID 63092064
[3-chloro-4-(4-phenylsulfanylphenyl)sulfanylphenyl]-phenylmethanone
CID 142305551
3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91878620
3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 102670098
2-(3-methoxyphenyl)sulfanylpropanedioic acid
CID 19596217
4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid
CID 58283622
4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879639
3-chloro-4-(2-methoxyethylsulfanyl)benzoic acid
CID 63089662

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid (CID 63513327) is 3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid is COc1cccc(Sc2ccc(C(=O)O)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid?
The InChIKey is CSDZGWCHOJQEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO3S/c1-18-10-3-2-4-11(8-10)19-13-6-5-9(14(16)17)7-12(13)15/h2-8H,1H3,(H,16,17).
What are the key properties of 3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid?
3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid has a molecular weight of 294.76 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 63513327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).