[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid

C16H14ClNO6S — CID 174312687

IUPAC[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid
SMILESCOC(=O)c1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1CS(=O)O
InChIInChI=1S/C16H14ClNO6S/c1-23-16(20)13-11(7-25(21)22)9(4-5-12(13)17)14(19)10-6-18-24-15(10)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,21,22)
InChIKeyPKRKFUKLDXBVRA-UHFFFAOYSA-N
MW383.81 g/mol
LogP2.94
Rot. Bonds6

About [3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid

[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid (PubChem CID 174312687) has the molecular formula C16H14ClNO6S and a molecular weight of 383.81 g/mol. Its IUPAC name is [3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid
PubChem CID174312687
Molecular FormulaC16H14ClNO6S
Molecular Weight383.81 g/mol
Exact Mass383.02
IUPAC Name[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid
SMILESCOC(=O)c1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1CS(=O)O
InChIInChI=1S/C16H14ClNO6S/c1-23-16(20)13-11(7-25(21)22)9(4-5-12(13)17)14(19)10-6-18-24-15(10)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,21,22)
InChIKeyPKRKFUKLDXBVRA-UHFFFAOYSA-N
XLogP2.94
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid?
The IUPAC name of [3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid (CID 174312687) is [3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid.
What is the SMILES notation for [3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid?
The canonical SMILES for [3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid is COC(=O)c1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1CS(=O)O.
What is the InChIKey of [3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid?
The InChIKey is PKRKFUKLDXBVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6S/c1-23-16(20)13-11(7-25(21)22)9(4-5-12(13)17)14(19)10-6-18-24-15(10)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,21,22).
What are the key properties of [3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid?
[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid has a molecular weight of 383.81 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid is sourced from PubChem (CID 174312687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).