CID 122611771

C17H14LiO3S — CID 122611771

IUPAC—
SMILESC=CCOS(=O)(=O)c1cccc2cc3ccccc3cc12.[Li]
InChIInChI=1S/C17H14O3S.Li/c1-2-10-20-21(18,19)17-9-5-8-15-11-13-6-3-4-7-14(13)12-16(15)17;/h2-9,11-12H,1,10H2;
InChIKeyKHUHVKJTCWDNHA-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.50
Rot. Bonds4

About CID 122611771

CID 122611771 (PubChem CID 122611771) has the molecular formula C17H14LiO3S and a molecular weight of 305.30 g/mol.

Molecular Properties

Compound NameCID 122611771
PubChem CID122611771
Molecular FormulaC17H14LiO3S
Molecular Weight305.30 g/mol
Exact Mass305.08
IUPAC Name—
SMILESC=CCOS(=O)(=O)c1cccc2cc3ccccc3cc12.[Li]
InChIInChI=1S/C17H14O3S.Li/c1-2-10-20-21(18,19)17-9-5-8-15-11-13-6-3-4-7-14(13)12-16(15)17;/h2-9,11-12H,1,10H2;
InChIKeyKHUHVKJTCWDNHA-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl anthracene-1-sulfonate
CID 122611313
azane;ethenyl anthracene-1-sulfonate
CID 122612173
sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate
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anthracen-1-yl anthracene-1-sulfonate
CID 174423512
prop-2-enyl 1-formylnaphthalene-2-sulfonate
CID 87097722
prop-2-enyl 2-aminobenzenesulfonate
CID 22600773
1-prop-2-enoxyanthracene
CID 141089148
CID 159682573
CID 159682573
2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid
CID 88714985
anthracene-1-sulfonic acid;hydrofluoride
CID 174515955
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate
CID 88614470

Frequently Asked Questions

What is the IUPAC name of CID 122611771?
The IUPAC name of CID 122611771 (CID 122611771) is not available.
What is the SMILES notation for CID 122611771?
The canonical SMILES for CID 122611771 is C=CCOS(=O)(=O)c1cccc2cc3ccccc3cc12.[Li].
What is the InChIKey of CID 122611771?
The InChIKey is KHUHVKJTCWDNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S.Li/c1-2-10-20-21(18,19)17-9-5-8-15-11-13-6-3-4-7-14(13)12-16(15)17;/h2-9,11-12H,1,10H2;.
What are the key properties of CID 122611771?
CID 122611771 has a molecular weight of 305.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122611771 is sourced from PubChem (CID 122611771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).