2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid

C14H14O4S — CID 10891180

IUPAC2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid
SMILESO=C(O)CC1C=CC=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H14O4S/c15-14(16)10-11-5-4-8-13(9-11)19(17,18)12-6-2-1-3-7-12/h1-8,11H,9-10H2,(H,15,16)
InChIKeySXCXDMWKOVSPCL-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.39
Rot. Bonds4

About 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid

2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid (PubChem CID 10891180) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid
PubChem CID10891180
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid
SMILESO=C(O)CC1C=CC=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H14O4S/c15-14(16)10-11-5-4-8-13(9-11)19(17,18)12-6-2-1-3-7-12/h1-8,11H,9-10H2,(H,15,16)
InChIKeySXCXDMWKOVSPCL-UHFFFAOYSA-N
XLogP2.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 123145310
6-(benzenesulfonyl)-2-phenyl-2,3,4a,5-tetrahydro-1H-quinazolin-4-one
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2-[3-(benzenesulfonyl)-1,3-thiazolidin-2-yl]acetic acid
CID 71092624
[(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate
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3-(benzenesulfonyl)cyclopent-2-en-1-one
CID 12553274
cyclopenten-1-ylsulfonylbenzene
CID 580522

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid?
The IUPAC name of 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid (CID 10891180) is 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid?
The canonical SMILES for 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid is O=C(O)CC1C=CC=C(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid?
The InChIKey is SXCXDMWKOVSPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c15-14(16)10-11-5-4-8-13(9-11)19(17,18)12-6-2-1-3-7-12/h1-8,11H,9-10H2,(H,15,16).
What are the key properties of 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid?
2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid is sourced from PubChem (CID 10891180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).