2-methyl-4-propan-2-yl-5-sulfinobenzoic acid

C11H14O4S — CID 10824084

IUPAC2-methyl-4-propan-2-yl-5-sulfinobenzoic acid
SMILESCc1cc(C(C)C)c(S(=O)O)cc1C(=O)O
InChIInChI=1S/C11H14O4S/c1-6(2)8-4-7(3)9(11(12)13)5-10(8)16(14)15/h4-6H,1-3H3,(H,12,13)(H,14,15)
InChIKeyGOWAHTCCBMYBCE-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.40
Rot. Bonds3

About 2-methyl-4-propan-2-yl-5-sulfinobenzoic acid

2-methyl-4-propan-2-yl-5-sulfinobenzoic acid (PubChem CID 10824084) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yl-5-sulfinobenzoic acid.

Molecular Properties

Compound Name2-methyl-4-propan-2-yl-5-sulfinobenzoic acid
PubChem CID10824084
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-methyl-4-propan-2-yl-5-sulfinobenzoic acid
SMILESCc1cc(C(C)C)c(S(=O)O)cc1C(=O)O
InChIInChI=1S/C11H14O4S/c1-6(2)8-4-7(3)9(11(12)13)5-10(8)16(14)15/h4-6H,1-3H3,(H,12,13)(H,14,15)
InChIKeyGOWAHTCCBMYBCE-UHFFFAOYSA-N
XLogP2.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-yl-5-sulfinobenzoic acid?
The IUPAC name of 2-methyl-4-propan-2-yl-5-sulfinobenzoic acid (CID 10824084) is 2-methyl-4-propan-2-yl-5-sulfinobenzoic acid.
What is the SMILES notation for 2-methyl-4-propan-2-yl-5-sulfinobenzoic acid?
The canonical SMILES for 2-methyl-4-propan-2-yl-5-sulfinobenzoic acid is Cc1cc(C(C)C)c(S(=O)O)cc1C(=O)O.
What is the InChIKey of 2-methyl-4-propan-2-yl-5-sulfinobenzoic acid?
The InChIKey is GOWAHTCCBMYBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-6(2)8-4-7(3)9(11(12)13)5-10(8)16(14)15/h4-6H,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-4-propan-2-yl-5-sulfinobenzoic acid?
2-methyl-4-propan-2-yl-5-sulfinobenzoic acid has a molecular weight of 242.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yl-5-sulfinobenzoic acid is sourced from PubChem (CID 10824084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).