1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate

C23H21O7S- — CID 57211519

IUPAC1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate
SMILESCCC(Oc1ccc(O)c(C(=O)O)c1)(c1ccc(OCc2ccccc2)cc1)S(=O)[O-]
InChIInChI=1S/C23H22O7S/c1-2-23(31(27)28,30-19-12-13-21(24)20(14-19)22(25)26)17-8-10-18(11-9-17)29-15-16-6-4-3-5-7-16/h3-14,24H,2,15H2,1H3,(H,25,26)(H,27,28)/p-1
InChIKeyNXUXKQWOTKZQKV-UHFFFAOYSA-M
MW441.48 g/mol
LogP4.19
Rot. Bonds9

About 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate

1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate (PubChem CID 57211519) has the molecular formula C23H21O7S- and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate.

Molecular Properties

Compound Name1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate
PubChem CID57211519
Molecular FormulaC23H21O7S-
Molecular Weight441.48 g/mol
Exact Mass441.10
IUPAC Name1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate
SMILESCCC(Oc1ccc(O)c(C(=O)O)c1)(c1ccc(OCc2ccccc2)cc1)S(=O)[O-]
InChIInChI=1S/C23H22O7S/c1-2-23(31(27)28,30-19-12-13-21(24)20(14-19)22(25)26)17-8-10-18(11-9-17)29-15-16-6-4-3-5-7-16/h3-14,24H,2,15H2,1H3,(H,25,26)(H,27,28)/p-1
InChIKeyNXUXKQWOTKZQKV-UHFFFAOYSA-M
XLogP4.19
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-carboxy-4-hydroxyphenoxy)-1-(4-chlorophenyl)butane-1-sulfinate
CID 57214878
5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid
CID 57210492
2-hydroxy-5-[(3-hydroxyphenyl)methoxy]benzoic acid
CID 71036830
ethane;4-phenylmethoxyphthalic acid
CID 90802135
4-phenylmethoxybenzoic acid
CID 68896574
5-[[3-[(3-carboxy-4-hydroxyphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoyl]amino]-2-hydroxybenzoic acid
CID 156852350
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
2-carboxy-5-phenylmethoxyphenolate
CID 86309199
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
2-acetyloxy-5-phenylmethoxybenzoic acid
CID 71396804
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate?
The IUPAC name of 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate (CID 57211519) is 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate.
What is the SMILES notation for 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate?
The canonical SMILES for 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate is CCC(Oc1ccc(O)c(C(=O)O)c1)(c1ccc(OCc2ccccc2)cc1)S(=O)[O-].
What is the InChIKey of 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate?
The InChIKey is NXUXKQWOTKZQKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22O7S/c1-2-23(31(27)28,30-19-12-13-21(24)20(14-19)22(25)26)17-8-10-18(11-9-17)29-15-16-6-4-3-5-7-16/h3-14,24H,2,15H2,1H3,(H,25,26)(H,27,28)/p-1.
What are the key properties of 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate?
1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate has a molecular weight of 441.48 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxy-4-hydroxyphenoxy)-1-(4-phenylmethoxyphenyl)propane-1-sulfinate is sourced from PubChem (CID 57211519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).