5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid

C16H15ClO6S — CID 57210492

IUPAC5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid
SMILESCCC(Oc1ccc(O)c(C(=O)O)c1)(c1ccc(Cl)cc1)S(=O)O
InChIInChI=1S/C16H15ClO6S/c1-2-16(24(21)22,10-3-5-11(17)6-4-10)23-12-7-8-14(18)13(9-12)15(19)20/h3-9,18H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeyOYXQQFQKRFEHLU-UHFFFAOYSA-N
MW370.81 g/mol
LogP3.61
Rot. Bonds6

About 5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid

5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid (PubChem CID 57210492) has the molecular formula C16H15ClO6S and a molecular weight of 370.81 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid
PubChem CID57210492
Molecular FormulaC16H15ClO6S
Molecular Weight370.81 g/mol
Exact Mass370.03
IUPAC Name5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid
SMILESCCC(Oc1ccc(O)c(C(=O)O)c1)(c1ccc(Cl)cc1)S(=O)O
InChIInChI=1S/C16H15ClO6S/c1-2-16(24(21)22,10-3-5-11(17)6-4-10)23-12-7-8-14(18)13(9-12)15(19)20/h3-9,18H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeyOYXQQFQKRFEHLU-UHFFFAOYSA-N
XLogP3.61
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid?
The IUPAC name of 5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid (CID 57210492) is 5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid is CCC(Oc1ccc(O)c(C(=O)O)c1)(c1ccc(Cl)cc1)S(=O)O.
What is the InChIKey of 5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid?
The InChIKey is OYXQQFQKRFEHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO6S/c1-2-16(24(21)22,10-3-5-11(17)6-4-10)23-12-7-8-14(18)13(9-12)15(19)20/h3-9,18H,2H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid?
5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid has a molecular weight of 370.81 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 57210492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).