3-carbamoylheptane-2-sulfonic acid

C8H17NO4S — CID 122612183

IUPAC3-carbamoylheptane-2-sulfonic acid
SMILESCCCCC(C(N)=O)C(C)S(=O)(=O)O
InChIInChI=1S/C8H17NO4S/c1-3-4-5-7(8(9)10)6(2)14(11,12)13/h6-7H,3-5H2,1-2H3,(H2,9,10)(H,11,12,13)
InChIKeyVNYOXGSFANQNHG-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.55
Rot. Bonds6

About 3-carbamoylheptane-2-sulfonic acid

3-carbamoylheptane-2-sulfonic acid (PubChem CID 122612183) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-carbamoylheptane-2-sulfonic acid.

Molecular Properties

Compound Name3-carbamoylheptane-2-sulfonic acid
PubChem CID122612183
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name3-carbamoylheptane-2-sulfonic acid
SMILESCCCCC(C(N)=O)C(C)S(=O)(=O)O
InChIInChI=1S/C8H17NO4S/c1-3-4-5-7(8(9)10)6(2)14(11,12)13/h6-7H,3-5H2,1-2H3,(H2,9,10)(H,11,12,13)
InChIKeyVNYOXGSFANQNHG-UHFFFAOYSA-N
XLogP0.55
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(methylcarbamoyl)pentadecane-2-sulfonic acid
CID 122612573
2-(1-aminoethyl)hexadecanamide
CID 18355676
3-methyl-2-tetradecylhenicosanamide
CID 175222412
2-methylhexanamide
CID 2828737
3-tert-butylheptane-2-sulfonic acid
CID 142743562
2-propylhexanamide
CID 19818979
3-methyloctadecane-2-sulfonic acid
CID 90874440
2-butylpropanediamide
CID 2317243
nonane-5-sulfonic acid
CID 22325204
2-methylheptanamide;2-methylhexanamide
CID 160718848
1-hydroxypentane-1-sulfonic acid
CID 3016389
3,5-dibromo-2-butylheptanamide
CID 90758931

Frequently Asked Questions

What is the IUPAC name of 3-carbamoylheptane-2-sulfonic acid?
The IUPAC name of 3-carbamoylheptane-2-sulfonic acid (CID 122612183) is 3-carbamoylheptane-2-sulfonic acid.
What is the SMILES notation for 3-carbamoylheptane-2-sulfonic acid?
The canonical SMILES for 3-carbamoylheptane-2-sulfonic acid is CCCCC(C(N)=O)C(C)S(=O)(=O)O.
What is the InChIKey of 3-carbamoylheptane-2-sulfonic acid?
The InChIKey is VNYOXGSFANQNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-3-4-5-7(8(9)10)6(2)14(11,12)13/h6-7H,3-5H2,1-2H3,(H2,9,10)(H,11,12,13).
What are the key properties of 3-carbamoylheptane-2-sulfonic acid?
3-carbamoylheptane-2-sulfonic acid has a molecular weight of 223.29 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoylheptane-2-sulfonic acid is sourced from PubChem (CID 122612183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).