4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid

C14H28O6S2 — CID 88555200

IUPAC4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid
SMILESCCC(C)CC(CCC1CCC(S(=O)(=O)O)CC1)S(=O)(=O)O
InChIInChI=1S/C14H28O6S2/c1-3-11(2)10-14(22(18,19)20)9-6-12-4-7-13(8-5-12)21(15,16)17/h11-14H,3-10H2,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyAYUUFCBIEDGGDY-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.91
Rot. Bonds8

About 4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid

4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid (PubChem CID 88555200) has the molecular formula C14H28O6S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid
PubChem CID88555200
Molecular FormulaC14H28O6S2
Molecular Weight356.51 g/mol
Exact Mass356.13
IUPAC Name4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid
SMILESCCC(C)CC(CCC1CCC(S(=O)(=O)O)CC1)S(=O)(=O)O
InChIInChI=1S/C14H28O6S2/c1-3-11(2)10-14(22(18,19)20)9-6-12-4-7-13(8-5-12)21(15,16)17/h11-14H,3-10H2,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyAYUUFCBIEDGGDY-UHFFFAOYSA-N
XLogP2.91
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid?
The IUPAC name of 4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid (CID 88555200) is 4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid.
What is the SMILES notation for 4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid?
The canonical SMILES for 4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid is CCC(C)CC(CCC1CCC(S(=O)(=O)O)CC1)S(=O)(=O)O.
What is the InChIKey of 4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid?
The InChIKey is AYUUFCBIEDGGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O6S2/c1-3-11(2)10-14(22(18,19)20)9-6-12-4-7-13(8-5-12)21(15,16)17/h11-14H,3-10H2,1-2H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid?
4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid has a molecular weight of 356.51 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-sulfoheptyl)cyclohexane-1-sulfonic acid is sourced from PubChem (CID 88555200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).