CID 175392994

C21H30NO7S- — CID 175392994

IUPAC—
SMILESCOc1ccc(CC(CCO)Cc2ccc(OC)cc2OC)c(OC)c1.NS(=O)[O-]
InChIInChI=1S/C21H28O5.H3NO2S/c1-23-18-7-5-16(20(13-18)25-3)11-15(9-10-22)12-17-6-8-19(24-2)14-21(17)26-4;1-4(2)3/h5-8,13-15,22H,9-12H2,1-4H3;1H2,(H,2,3)/p-1
InChIKeyODZCOQDMODQTNE-UHFFFAOYSA-M
MW440.54 g/mol
LogP2.24
Rot. Bonds10

About CID 175392994

CID 175392994 (PubChem CID 175392994) has the molecular formula C21H30NO7S- and a molecular weight of 440.54 g/mol.

Molecular Properties

Compound NameCID 175392994
PubChem CID175392994
Molecular FormulaC21H30NO7S-
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name—
SMILESCOc1ccc(CC(CCO)Cc2ccc(OC)cc2OC)c(OC)c1.NS(=O)[O-]
InChIInChI=1S/C21H28O5.H3NO2S/c1-23-18-7-5-16(20(13-18)25-3)11-15(9-10-22)12-17-6-8-19(24-2)14-21(17)26-4;1-4(2)3/h5-8,13-15,22H,9-12H2,1-4H3;1H2,(H,2,3)/p-1
InChIKeyODZCOQDMODQTNE-UHFFFAOYSA-M
XLogP2.24
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 175393014
CID 175393014
(2R)-1-(2,4-dimethoxyphenyl)propan-2-ol
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(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid
CID 27282138
2-(2,4-dimethoxyphenyl)ethanesulfinic acid
CID 68550384
3-[(2,4-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
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(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736
(3R)-3-[(2,4-dimethoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 111449960
4-amino-4-(2,4-dimethoxyphenyl)butan-1-ol
CID 116861411
methyl 2-amino-5-(2,4-dimethoxyphenyl)pentanoate
CID 116851597
3-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-amine
CID 112509444
2-(2,4-dimethoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 43389932
CID 175226407
CID 175226407

Frequently Asked Questions

What is the IUPAC name of CID 175392994?
The IUPAC name of CID 175392994 (CID 175392994) is not available.
What is the SMILES notation for CID 175392994?
The canonical SMILES for CID 175392994 is COc1ccc(CC(CCO)Cc2ccc(OC)cc2OC)c(OC)c1.NS(=O)[O-].
What is the InChIKey of CID 175392994?
The InChIKey is ODZCOQDMODQTNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28O5.H3NO2S/c1-23-18-7-5-16(20(13-18)25-3)11-15(9-10-22)12-17-6-8-19(24-2)14-21(17)26-4;1-4(2)3/h5-8,13-15,22H,9-12H2,1-4H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 175392994?
CID 175392994 has a molecular weight of 440.54 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175392994 is sourced from PubChem (CID 175392994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).