sodium cycloheptyl(hydroxy)methanesulfonate

C8H15NaO4S — CID 103574480

IUPACsodium cycloheptyl(hydroxy)methanesulfonate
SMILESO=S(=O)([O-])C(O)C1CCCCCC1.[Na+]
InChIInChI=1S/C8H16O4S.Na/c9-8(13(10,11)12)7-5-3-1-2-4-6-7;/h7-9H,1-6H2,(H,10,11,12);/q;+1/p-1
InChIKeyPMXFWLSYQIFJFP-UHFFFAOYSA-M
MW230.26 g/mol
LogP-2.18
Rot. Bonds2

About sodium cycloheptyl(hydroxy)methanesulfonate

sodium cycloheptyl(hydroxy)methanesulfonate (PubChem CID 103574480) has the molecular formula C8H15NaO4S and a molecular weight of 230.26 g/mol. Its IUPAC name is sodium cycloheptyl(hydroxy)methanesulfonate.

Molecular Properties

Compound Namesodium cycloheptyl(hydroxy)methanesulfonate
PubChem CID103574480
Molecular FormulaC8H15NaO4S
Molecular Weight230.26 g/mol
Exact Mass230.06
IUPAC Namesodium cycloheptyl(hydroxy)methanesulfonate
SMILESO=S(=O)([O-])C(O)C1CCCCCC1.[Na+]
InChIInChI=1S/C8H16O4S.Na/c9-8(13(10,11)12)7-5-3-1-2-4-6-7;/h7-9H,1-6H2,(H,10,11,12);/q;+1/p-1
InChIKeyPMXFWLSYQIFJFP-UHFFFAOYSA-M
XLogP-2.18
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-2.18
H-Bond Donors ≤ 51
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 sodium cycloheptyl(hydroxy)methanesulfonate?
The IUPAC name of sodium cycloheptyl(hydroxy)methanesulfonate (CID 103574480) is sodium cycloheptyl(hydroxy)methanesulfonate.
What is the SMILES notation for sodium cycloheptyl(hydroxy)methanesulfonate?
The canonical SMILES for sodium cycloheptyl(hydroxy)methanesulfonate is O=S(=O)([O-])C(O)C1CCCCCC1.[Na+].
What is the InChIKey of sodium cycloheptyl(hydroxy)methanesulfonate?
The InChIKey is PMXFWLSYQIFJFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O4S.Na/c9-8(13(10,11)12)7-5-3-1-2-4-6-7;/h7-9H,1-6H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium cycloheptyl(hydroxy)methanesulfonate?
sodium cycloheptyl(hydroxy)methanesulfonate has a molecular weight of 230.26 g/mol, XLogP of -2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cycloheptyl(hydroxy)methanesulfonate is sourced from PubChem (CID 103574480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).