methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid

C17H29NO5S — CID 158840357

IUPACmethane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid
SMILESC.CCCCCC(OC(=O)NCCCS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO5S.CH4/c1-2-3-5-11-15(14-9-6-4-7-10-14)22-16(18)17-12-8-13-23(19,20)21;/h4,6-7,9-10,15H,2-3,5,8,11-13H2,1H3,(H,17,18)(H,19,20,21);1H4
InChIKeyIYDUTFZKTBJBAC-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.95
Rot. Bonds10

About methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid

methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid (PubChem CID 158840357) has the molecular formula C17H29NO5S and a molecular weight of 359.49 g/mol. Its IUPAC name is methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Namemethane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid
PubChem CID158840357
Molecular FormulaC17H29NO5S
Molecular Weight359.49 g/mol
Exact Mass359.18
IUPAC Namemethane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid
SMILESC.CCCCCC(OC(=O)NCCCS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO5S.CH4/c1-2-3-5-11-15(14-9-6-4-7-10-14)22-16(18)17-12-8-13-23(19,20)21;/h4,6-7,9-10,15H,2-3,5,8,11-13H2,1H3,(H,17,18)(H,19,20,21);1H4
InChIKeyIYDUTFZKTBJBAC-UHFFFAOYSA-N
XLogP3.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid?
The IUPAC name of methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid (CID 158840357) is methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid.
What is the SMILES notation for methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid?
The canonical SMILES for methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid is C.CCCCCC(OC(=O)NCCCS(=O)(=O)O)c1ccccc1.
What is the InChIKey of methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid?
The InChIKey is IYDUTFZKTBJBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S.CH4/c1-2-3-5-11-15(14-9-6-4-7-10-14)22-16(18)17-12-8-13-23(19,20)21;/h4,6-7,9-10,15H,2-3,5,8,11-13H2,1H3,(H,17,18)(H,19,20,21);1H4.
What are the key properties of methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid?
methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid has a molecular weight of 359.49 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 158840357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).