1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate

C11H10O6S — CID 91410517

IUPAC1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate
SMILESCc1ccc(OC(=O)C=CC(=O)OS(=O)O)cc1
InChIInChI=1S/C11H10O6S/c1-8-2-4-9(5-3-8)16-10(12)6-7-11(13)17-18(14)15/h2-7H,1H3,(H,14,15)
InChIKeyYGOXKBVBKCAPPK-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.14
Rot. Bonds4

About 1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate

1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate (PubChem CID 91410517) has the molecular formula C11H10O6S and a molecular weight of 270.26 g/mol. Its IUPAC name is 1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate.

Molecular Properties

Compound Name1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate
PubChem CID91410517
Molecular FormulaC11H10O6S
Molecular Weight270.26 g/mol
Exact Mass270.02
IUPAC Name1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate
SMILESCc1ccc(OC(=O)C=CC(=O)OS(=O)O)cc1
InChIInChI=1S/C11H10O6S/c1-8-2-4-9(5-3-8)16-10(12)6-7-11(13)17-18(14)15/h2-7H,1H3,(H,14,15)
InChIKeyYGOXKBVBKCAPPK-UHFFFAOYSA-N
XLogP1.14
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenoxy)-oxomethanesulfinic acid
CID 91803827
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
(4-methylphenyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 149241121
(4-methylphenyl) 3-thiophen-2-ylprop-2-enoate
CID 4202391
2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 59543954
(2R,3R)-2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 11714845
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671
(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen
CID 91574402
bis(4-fluorophenyl) (E)-but-2-enedioate
CID 175341971

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate?
The IUPAC name of 1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate (CID 91410517) is 1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate.
What is the SMILES notation for 1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate?
The canonical SMILES for 1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate is Cc1ccc(OC(=O)C=CC(=O)OS(=O)O)cc1.
What is the InChIKey of 1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate?
The InChIKey is YGOXKBVBKCAPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6S/c1-8-2-4-9(5-3-8)16-10(12)6-7-11(13)17-18(14)15/h2-7H,1H3,(H,14,15).
What are the key properties of 1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate?
1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate has a molecular weight of 270.26 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate is sourced from PubChem (CID 91410517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).