CID 87705635

C6H10NaO6S — CID 87705635

IUPAC—
SMILESC=C(C)C(=O)OCCOS(=O)(=O)O.[Na]
InChIInChI=1S/C6H10O6S.Na/c1-5(2)6(7)11-3-4-12-13(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);
InChIKeyBUJXOJKSMCPEEB-UHFFFAOYSA-N
MW233.20 g/mol
LogP-0.46
Rot. Bonds5

About CID 87705635

CID 87705635 (PubChem CID 87705635) has the molecular formula C6H10NaO6S and a molecular weight of 233.20 g/mol.

Molecular Properties

Compound NameCID 87705635
PubChem CID87705635
Molecular FormulaC6H10NaO6S
Molecular Weight233.20 g/mol
Exact Mass233.01
IUPAC Name—
SMILESC=C(C)C(=O)OCCOS(=O)(=O)O.[Na]
InChIInChI=1S/C6H10O6S.Na/c1-5(2)6(7)11-3-4-12-13(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);
InChIKeyBUJXOJKSMCPEEB-UHFFFAOYSA-N
XLogP-0.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
hydrogen sulfate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 53470662
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl hydrogen sulfate
CID 173011820
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethanesulfonic acid
CID 122611081
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870

Frequently Asked Questions

What is the IUPAC name of CID 87705635?
The IUPAC name of CID 87705635 (CID 87705635) is not available.
What is the SMILES notation for CID 87705635?
The canonical SMILES for CID 87705635 is C=C(C)C(=O)OCCOS(=O)(=O)O.[Na].
What is the InChIKey of CID 87705635?
The InChIKey is BUJXOJKSMCPEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O6S.Na/c1-5(2)6(7)11-3-4-12-13(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);.
What are the key properties of CID 87705635?
CID 87705635 has a molecular weight of 233.20 g/mol, XLogP of -0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87705635 is sourced from PubChem (CID 87705635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).