7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid

C17H31NO5S — CID 88804964

IUPAC7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid
SMILESCCCCCC(O)C#CCCS(=O)(=O)NCCCCCCC(=O)O
InChIInChI=1S/C17H31NO5S/c1-2-3-6-11-16(19)12-8-10-15-24(22,23)18-14-9-5-4-7-13-17(20)21/h16,18-19H,2-7,9-11,13-15H2,1H3,(H,20,21)
InChIKeyMSFFVPZEIXDHGT-UHFFFAOYSA-N
MW361.50 g/mol
LogP2.28
Rot. Bonds14

About 7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid

7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid (PubChem CID 88804964) has the molecular formula C17H31NO5S and a molecular weight of 361.50 g/mol. Its IUPAC name is 7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid.

Molecular Properties

Compound Name7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid
PubChem CID88804964
Molecular FormulaC17H31NO5S
Molecular Weight361.50 g/mol
Exact Mass361.19
IUPAC Name7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid
SMILESCCCCCC(O)C#CCCS(=O)(=O)NCCCCCCC(=O)O
InChIInChI=1S/C17H31NO5S/c1-2-3-6-11-16(19)12-8-10-15-24(22,23)18-14-9-5-4-7-13-17(20)21/h16,18-19H,2-7,9-11,13-15H2,1H3,(H,20,21)
InChIKeyMSFFVPZEIXDHGT-UHFFFAOYSA-N
XLogP2.28
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid?
The IUPAC name of 7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid (CID 88804964) is 7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid.
What is the SMILES notation for 7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid?
The canonical SMILES for 7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid is CCCCCC(O)C#CCCS(=O)(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid?
The InChIKey is MSFFVPZEIXDHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5S/c1-2-3-6-11-16(19)12-8-10-15-24(22,23)18-14-9-5-4-7-13-17(20)21/h16,18-19H,2-7,9-11,13-15H2,1H3,(H,20,21).
What are the key properties of 7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid?
7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid has a molecular weight of 361.50 g/mol, XLogP of 2.28, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-hydroxydec-3-ynylsulfonylamino)heptanoic acid is sourced from PubChem (CID 88804964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).