1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate

C17H16ClO6S- — CID 57214878

IUPAC1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate
SMILESCCCC(Oc1ccc(O)c(C(=O)O)c1)(c1ccc(Cl)cc1)S(=O)[O-]
InChIInChI=1S/C17H17ClO6S/c1-2-9-17(25(22)23,11-3-5-12(18)6-4-11)24-13-7-8-15(19)14(10-13)16(20)21/h3-8,10,19H,2,9H2,1H3,(H,20,21)(H,22,23)/p-1
InChIKeyJNZRJVHQPOSIIF-UHFFFAOYSA-M
MW383.83 g/mol
LogP3.65
Rot. Bonds7

About 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate

1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate (PubChem CID 57214878) has the molecular formula C17H16ClO6S- and a molecular weight of 383.83 g/mol. Its IUPAC name is 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate.

Molecular Properties

Compound Name1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate
PubChem CID57214878
Molecular FormulaC17H16ClO6S-
Molecular Weight383.83 g/mol
Exact Mass383.04
IUPAC Name1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate
SMILESCCCC(Oc1ccc(O)c(C(=O)O)c1)(c1ccc(Cl)cc1)S(=O)[O-]
InChIInChI=1S/C17H17ClO6S/c1-2-9-17(25(22)23,11-3-5-12(18)6-4-11)24-13-7-8-15(19)14(10-13)16(20)21/h3-8,10,19H,2,9H2,1H3,(H,20,21)(H,22,23)/p-1
InChIKeyJNZRJVHQPOSIIF-UHFFFAOYSA-M
XLogP3.65
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate 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

5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid
CID 57210492
1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate
CID 57211519
5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid
CID 54039656
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid
CID 67746394
5-[acetyl-(4-chlorophenoxy)amino]-2-hydroxybenzoic acid
CID 20566407
2-hydroxy-5-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 154115475
2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid
CID 19105980
5-[2-(4-chlorophenoxy)ethyl-methylamino]-2-hydroxybenzoic acid
CID 23651697

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate?
The IUPAC name of 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate (CID 57214878) is 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate.
What is the SMILES notation for 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate?
The canonical SMILES for 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate is CCCC(Oc1ccc(O)c(C(=O)O)c1)(c1ccc(Cl)cc1)S(=O)[O-].
What is the InChIKey of 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate?
The InChIKey is JNZRJVHQPOSIIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17ClO6S/c1-2-9-17(25(22)23,11-3-5-12(18)6-4-11)24-13-7-8-15(19)14(10-13)16(20)21/h3-8,10,19H,2,9H2,1H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate?
1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate has a molecular weight of 383.83 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate is sourced from PubChem (CID 57214878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).