7-chloro-4-(sulfomethyl)heptanoic acid

C8H15ClO5S — CID 174472684

IUPAC7-chloro-4-(sulfomethyl)heptanoic acid
SMILESO=C(O)CCC(CCCCl)CS(=O)(=O)O
InChIInChI=1S/C8H15ClO5S/c9-5-1-2-7(3-4-8(10)11)6-15(12,13)14/h7H,1-6H2,(H,10,11)(H,12,13,14)
InChIKeyTXDJFESRAYNIMW-UHFFFAOYSA-N
MW258.72 g/mol
LogP1.37
Rot. Bonds8

About 7-chloro-4-(sulfomethyl)heptanoic acid

7-chloro-4-(sulfomethyl)heptanoic acid (PubChem CID 174472684) has the molecular formula C8H15ClO5S and a molecular weight of 258.72 g/mol. Its IUPAC name is 7-chloro-4-(sulfomethyl)heptanoic acid.

Molecular Properties

Compound Name7-chloro-4-(sulfomethyl)heptanoic acid
PubChem CID174472684
Molecular FormulaC8H15ClO5S
Molecular Weight258.72 g/mol
Exact Mass258.03
IUPAC Name7-chloro-4-(sulfomethyl)heptanoic acid
SMILESO=C(O)CCC(CCCCl)CS(=O)(=O)O
InChIInChI=1S/C8H15ClO5S/c9-5-1-2-7(3-4-8(10)11)6-15(12,13)14/h7H,1-6H2,(H,10,11)(H,12,13,14)
InChIKeyTXDJFESRAYNIMW-UHFFFAOYSA-N
XLogP1.37
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(sulfomethyl)heptanoic acid?
The IUPAC name of 7-chloro-4-(sulfomethyl)heptanoic acid (CID 174472684) is 7-chloro-4-(sulfomethyl)heptanoic acid.
What is the SMILES notation for 7-chloro-4-(sulfomethyl)heptanoic acid?
The canonical SMILES for 7-chloro-4-(sulfomethyl)heptanoic acid is O=C(O)CCC(CCCCl)CS(=O)(=O)O.
What is the InChIKey of 7-chloro-4-(sulfomethyl)heptanoic acid?
The InChIKey is TXDJFESRAYNIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO5S/c9-5-1-2-7(3-4-8(10)11)6-15(12,13)14/h7H,1-6H2,(H,10,11)(H,12,13,14).
What are the key properties of 7-chloro-4-(sulfomethyl)heptanoic acid?
7-chloro-4-(sulfomethyl)heptanoic acid has a molecular weight of 258.72 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(sulfomethyl)heptanoic acid is sourced from PubChem (CID 174472684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).