2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid

C12H12O5S2 — CID 139325466

IUPAC2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid
SMILESO=c1cc(CSCCS(=O)(=O)O)c2ccccc2o1
InChIInChI=1S/C12H12O5S2/c13-12-7-9(8-18-5-6-19(14,15)16)10-3-1-2-4-11(10)17-12/h1-4,7H,5-6,8H2,(H,14,15,16)
InChIKeyFUCGSUQGJOKEGI-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.91
Rot. Bonds5

About 2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid

2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid (PubChem CID 139325466) has the molecular formula C12H12O5S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid
PubChem CID139325466
Molecular FormulaC12H12O5S2
Molecular Weight300.36 g/mol
Exact Mass300.01
IUPAC Name2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid
SMILESO=c1cc(CSCCS(=O)(=O)O)c2ccccc2o1
InChIInChI=1S/C12H12O5S2/c13-12-7-9(8-18-5-6-19(14,15)16)10-3-1-2-4-11(10)17-12/h1-4,7H,5-6,8H2,(H,14,15,16)
InChIKeyFUCGSUQGJOKEGI-UHFFFAOYSA-N
XLogP1.91
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-4-yl)methylphosphonic acid
CID 138756323
4-prop-2-enylchromen-2-one
CID 87576645
7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one
CID 101379985
4-(2-hydroxyethylsulfanyl)chromen-2-one
CID 119082990
4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one
CID 66219537
phenol;4-(phenoxymethyl)chromen-2-one
CID 158794663
2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60920978
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
CID 11609010
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
CID 43091417
2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60929413
7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one
CID 66104458
(2-oxochromen-4-yl)methyl 2-methylbutanoate
CID 170264587

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid?
The IUPAC name of 2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid (CID 139325466) is 2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid.
What is the SMILES notation for 2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid?
The canonical SMILES for 2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid is O=c1cc(CSCCS(=O)(=O)O)c2ccccc2o1.
What is the InChIKey of 2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid?
The InChIKey is FUCGSUQGJOKEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S2/c13-12-7-9(8-18-5-6-19(14,15)16)10-3-1-2-4-11(10)17-12/h1-4,7H,5-6,8H2,(H,14,15,16).
What are the key properties of 2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid?
2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid has a molecular weight of 300.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxochromen-4-yl)methylsulfanyl]ethanesulfonic acid is sourced from PubChem (CID 139325466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).