(1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid

C38H35O15PS — CID 11274355

IUPAC(1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid
SMILESCOc1ccc(-c2oc(=O)oc2COP(=O)(OCc2oc(=O)oc2-c2ccc(OC)cc2)[C@H](CCCc2cccc(Oc3ccccc3)c2)S(=O)(=O)O)cc1
InChIInChI=1S/C38H35O15PS/c1-45-28-18-14-26(15-19-28)35-32(50-37(39)52-35)23-47-54(41,48-24-33-36(53-38(40)51-33)27-16-20-29(46-2)21-17-27)34(55(42,43)44)13-7-9-25-8-6-12-31(22-25)49-30-10-4-3-5-11-30/h3-6,8,10-12,14-22,34H,7,9,13,23-24H2,1-2H3,(H,42,43,44)/t34-/m0/s1
InChIKeyKDFRRJUJJGZMQT-UMSFTDKQSA-N
MW794.72 g/mol
LogP8.09
Rot. Bonds18

About (1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid

(1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid (PubChem CID 11274355) has the molecular formula C38H35O15PS and a molecular weight of 794.72 g/mol. Its IUPAC name is (1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name(1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid
PubChem CID11274355
Molecular FormulaC38H35O15PS
Molecular Weight794.72 g/mol
Exact Mass794.14
IUPAC Name(1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid
SMILESCOc1ccc(-c2oc(=O)oc2COP(=O)(OCc2oc(=O)oc2-c2ccc(OC)cc2)[C@H](CCCc2cccc(Oc3ccccc3)c2)S(=O)(=O)O)cc1
InChIInChI=1S/C38H35O15PS/c1-45-28-18-14-26(15-19-28)35-32(50-37(39)52-35)23-47-54(41,48-24-33-36(53-38(40)51-33)27-16-20-29(46-2)21-17-27)34(55(42,43)44)13-7-9-25-8-6-12-31(22-25)49-30-10-4-3-5-11-30/h3-6,8,10-12,14-22,34H,7,9,13,23-24H2,1-2H3,(H,42,43,44)/t34-/m0/s1
InChIKeyKDFRRJUJJGZMQT-UMSFTDKQSA-N
XLogP8.09
TPSA204.29 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.72
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid?
The IUPAC name of (1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid (CID 11274355) is (1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid.
What is the SMILES notation for (1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid?
The canonical SMILES for (1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid is COc1ccc(-c2oc(=O)oc2COP(=O)(OCc2oc(=O)oc2-c2ccc(OC)cc2)[C@H](CCCc2cccc(Oc3ccccc3)c2)S(=O)(=O)O)cc1.
What is the InChIKey of (1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid?
The InChIKey is KDFRRJUJJGZMQT-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H35O15PS/c1-45-28-18-14-26(15-19-28)35-32(50-37(39)52-35)23-47-54(41,48-24-33-36(53-38(40)51-33)27-16-20-29(46-2)21-17-27)34(55(42,43)44)13-7-9-25-8-6-12-31(22-25)49-30-10-4-3-5-11-30/h3-6,8,10-12,14-22,34H,7,9,13,23-24H2,1-2H3,(H,42,43,44)/t34-/m0/s1.
What are the key properties of (1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid?
(1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid has a molecular weight of 794.72 g/mol, XLogP of 8.09, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid is sourced from PubChem (CID 11274355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).