CID 46883911

C18H18NO5PS — CID 46883911

IUPAC—
SMILESO=C(N[C@@H](CO)Cc1ccccc1)c1cc2ccccc2s1.O=P(=O)O
InChIInChI=1S/C18H17NO2S.HO3P/c20-12-15(10-13-6-2-1-3-7-13)19-18(21)17-11-14-8-4-5-9-16(14)22-17;1-4(2)3/h1-9,11,15,20H,10,12H2,(H,19,21);(H,1,2,3)/t15-;/m1./s1
InChIKeyBYQYCZRNSIEMFF-XFULWGLBSA-N
MW391.39 g/mol
LogP3.30
Rot. Bonds5

About CID 46883911

CID 46883911 (PubChem CID 46883911) has the molecular formula C18H18NO5PS and a molecular weight of 391.39 g/mol.

Molecular Properties

Compound NameCID 46883911
PubChem CID46883911
Molecular FormulaC18H18NO5PS
Molecular Weight391.39 g/mol
Exact Mass391.06
IUPAC Name—
SMILESO=C(N[C@@H](CO)Cc1ccccc1)c1cc2ccccc2s1.O=P(=O)O
InChIInChI=1S/C18H17NO2S.HO3P/c20-12-15(10-13-6-2-1-3-7-13)19-18(21)17-11-14-8-4-5-9-16(14)22-17;1-4(2)3/h1-9,11,15,20H,10,12H2,(H,19,21);(H,1,2,3)/t15-;/m1./s1
InChIKeyBYQYCZRNSIEMFF-XFULWGLBSA-N
XLogP3.30
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 46883911?
The IUPAC name of CID 46883911 (CID 46883911) is not available.
What is the SMILES notation for CID 46883911?
The canonical SMILES for CID 46883911 is O=C(N[C@@H](CO)Cc1ccccc1)c1cc2ccccc2s1.O=P(=O)O.
What is the InChIKey of CID 46883911?
The InChIKey is BYQYCZRNSIEMFF-XFULWGLBSA-N. The full InChI is InChI=1S/C18H17NO2S.HO3P/c20-12-15(10-13-6-2-1-3-7-13)19-18(21)17-11-14-8-4-5-9-16(14)22-17;1-4(2)3/h1-9,11,15,20H,10,12H2,(H,19,21);(H,1,2,3)/t15-;/m1./s1.
What are the key properties of CID 46883911?
CID 46883911 has a molecular weight of 391.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46883911 is sourced from PubChem (CID 46883911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).