2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid

C15H9ClO7S2 — CID 118327988

IUPAC2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid
SMILESO=C(O)Cc1sc(-c2cc3cc(Cl)c(O)cc3oc2=O)cc1S(=O)O
InChIInChI=1S/C15H9ClO7S2/c16-8-2-6-1-7(15(20)23-10(6)3-9(8)17)11-4-13(25(21)22)12(24-11)5-14(18)19/h1-4,17H,5H2,(H,18,19)(H,21,22)
InChIKeyKXXDBZAOQWEIRH-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.09
Rot. Bonds4

About 2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid

2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid (PubChem CID 118327988) has the molecular formula C15H9ClO7S2 and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid
PubChem CID118327988
Molecular FormulaC15H9ClO7S2
Molecular Weight400.82 g/mol
Exact Mass399.95
IUPAC Name2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid
SMILESO=C(O)Cc1sc(-c2cc3cc(Cl)c(O)cc3oc2=O)cc1S(=O)O
InChIInChI=1S/C15H9ClO7S2/c16-8-2-6-1-7(15(20)23-10(6)3-9(8)17)11-4-13(25(21)22)12(24-11)5-14(18)19/h1-4,17H,5H2,(H,18,19)(H,21,22)
InChIKeyKXXDBZAOQWEIRH-UHFFFAOYSA-N
XLogP3.09
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid (CID 118327988) is 2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid is O=C(O)Cc1sc(-c2cc3cc(Cl)c(O)cc3oc2=O)cc1S(=O)O.
What is the InChIKey of 2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid?
The InChIKey is KXXDBZAOQWEIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO7S2/c16-8-2-6-1-7(15(20)23-10(6)3-9(8)17)11-4-13(25(21)22)12(24-11)5-14(18)19/h1-4,17H,5H2,(H,18,19)(H,21,22).
What are the key properties of 2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid?
2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid has a molecular weight of 400.82 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid is sourced from PubChem (CID 118327988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).