carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene

C11H14O5S — CID 159550827

IUPACcarbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
SMILESC=CCS(=O)(=O)c1ccc(C)cc1.O=C(O)O
InChIInChI=1S/C10H12O2S.CH2O3/c1-3-8-13(11,12)10-6-4-9(2)5-7-10;2-1(3)4/h3-7H,1,8H2,2H3;(H2,2,3,4)
InChIKeyMFJGNPDGPWTFPD-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.18
Rot. Bonds3

About carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene

carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene (PubChem CID 159550827) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene.

Molecular Properties

Compound Namecarbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
PubChem CID159550827
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Namecarbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
SMILESC=CCS(=O)(=O)c1ccc(C)cc1.O=C(O)O
InChIInChI=1S/C10H12O2S.CH2O3/c1-3-8-13(11,12)10-6-4-9(2)5-7-10;2-1(3)4/h3-7H,1,8H2,2H3;(H2,2,3,4)
InChIKeyMFJGNPDGPWTFPD-UHFFFAOYSA-N
XLogP2.18
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
CID 115047345
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)
CID 144994130
1-(4-methylphenyl)sulfonylhex-5-en-2-one
CID 71446085
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
fluorobenzene;prop-2-enylsulfonylbenzene
CID 174649158
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
carbonic acid;1,4-xylene
CID 89415214

Frequently Asked Questions

What is the IUPAC name of carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene?
The IUPAC name of carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene (CID 159550827) is carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene.
What is the SMILES notation for carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene?
The canonical SMILES for carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene is C=CCS(=O)(=O)c1ccc(C)cc1.O=C(O)O.
What is the InChIKey of carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene?
The InChIKey is MFJGNPDGPWTFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S.CH2O3/c1-3-8-13(11,12)10-6-4-9(2)5-7-10;2-1(3)4/h3-7H,1,8H2,2H3;(H2,2,3,4).
What are the key properties of carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene?
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene has a molecular weight of 258.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene is sourced from PubChem (CID 159550827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).