(5-chloro-2-methoxyphenyl)sulfanylformic acid

C8H7ClO3S — CID 117033458

IUPAC(5-chloro-2-methoxyphenyl)sulfanylformic acid
SMILESCOc1ccc(Cl)cc1SC(=O)O
InChIInChI=1S/C8H7ClO3S/c1-12-6-3-2-5(9)4-7(6)13-8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyWBTFAHABIYMYAS-UHFFFAOYSA-N
MW218.66 g/mol
LogP3.12
Rot. Bonds2

About (5-chloro-2-methoxyphenyl)sulfanylformic acid

(5-chloro-2-methoxyphenyl)sulfanylformic acid (PubChem CID 117033458) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)sulfanylformic acid.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)sulfanylformic acid
PubChem CID117033458
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name(5-chloro-2-methoxyphenyl)sulfanylformic acid
SMILESCOc1ccc(Cl)cc1SC(=O)O
InChIInChI=1S/C8H7ClO3S/c1-12-6-3-2-5(9)4-7(6)13-8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyWBTFAHABIYMYAS-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5-chloro-2-methoxyphenyl)sulfanylformic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate
CID 117034051
4-chloro-2-[(5-chloro-2-methoxyphenyl)disulfanyl]phenol
CID 144977833
(5-chloro-2-methoxyphenyl) methyl carbonate
CID 170342081
5-chloro-2-methoxybenzoate
CID 6933314
4-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]benzamide
CID 91233787
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
CID 116863835
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid
CID 155933420
4-chloro-3-(5-chloro-2-methoxyphenyl)benzoic acid
CID 53227581
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)sulfanylformic acid?
The IUPAC name of (5-chloro-2-methoxyphenyl)sulfanylformic acid (CID 117033458) is (5-chloro-2-methoxyphenyl)sulfanylformic acid.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)sulfanylformic acid?
The canonical SMILES for (5-chloro-2-methoxyphenyl)sulfanylformic acid is COc1ccc(Cl)cc1SC(=O)O.
What is the InChIKey of (5-chloro-2-methoxyphenyl)sulfanylformic acid?
The InChIKey is WBTFAHABIYMYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-12-6-3-2-5(9)4-7(6)13-8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of (5-chloro-2-methoxyphenyl)sulfanylformic acid?
(5-chloro-2-methoxyphenyl)sulfanylformic acid has a molecular weight of 218.66 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)sulfanylformic acid is sourced from PubChem (CID 117033458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).